REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kps_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQYAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQDRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.807 174.900 -0.156 0.000 0.946 1 G CA 0.000 45.041 45.100 -0.099 0.000 0.502 2 S N 0.893 116.405 115.700 -0.314 0.000 2.482 2 S HA 0.804 5.274 4.470 -0.000 0.000 0.303 2 S C -1.363 172.944 174.600 -0.489 0.000 1.091 2 S CA -0.562 57.486 58.200 -0.255 0.000 1.057 2 S CB 1.121 64.241 63.200 -0.134 0.000 1.031 2 S HN 0.496 nan 8.310 nan 0.000 0.485 3 H N 0.705 119.777 119.070 0.003 0.000 2.851 3 H HA 0.559 5.114 4.556 -0.000 0.000 0.372 3 H C -0.645 174.697 175.328 0.023 0.000 1.158 3 H CA -0.627 55.427 56.048 0.009 0.000 1.159 3 H CB 2.025 31.783 29.762 -0.007 0.000 1.757 3 H HN 0.661 nan 8.280 nan 0.000 0.546 4 S N 1.797 117.594 115.700 0.161 0.000 2.566 4 S HA 0.670 5.140 4.470 -0.000 0.000 0.298 4 S C -0.350 174.316 174.600 0.111 0.000 1.083 4 S CA -0.947 57.321 58.200 0.114 0.000 0.978 4 S CB 2.645 65.887 63.200 0.070 0.000 1.073 4 S HN 0.617 nan 8.310 nan 0.000 0.491 5 M N 2.408 122.060 119.600 0.087 0.000 2.326 5 M HA 0.619 5.099 4.480 -0.000 0.000 0.306 5 M C -1.579 174.702 176.300 -0.033 0.000 1.054 5 M CA -0.428 54.910 55.300 0.063 0.000 0.922 5 M CB 1.449 34.107 32.600 0.097 0.000 1.632 5 M HN 0.722 nan 8.290 nan 0.000 0.436 6 R N 3.645 124.068 120.500 -0.129 0.000 2.628 6 R HA 0.460 4.800 4.340 -0.000 0.000 0.288 6 R C -2.009 173.903 176.300 -0.647 0.000 0.980 6 R CA -0.559 55.293 56.100 -0.414 0.000 0.891 6 R CB 1.651 31.652 30.300 -0.499 0.000 1.188 6 R HN 0.690 nan 8.270 nan 0.000 0.450 7 Y N 1.348 121.238 120.300 -0.683 0.000 2.420 7 Y HA 0.536 5.086 4.550 0.000 0.000 0.334 7 Y C -0.152 175.300 175.900 -0.748 0.000 1.094 7 Y CA -0.554 57.199 58.100 -0.577 0.000 1.126 7 Y CB 1.503 39.545 38.460 -0.697 0.000 1.217 7 Y HN 0.380 nan 8.280 nan 0.000 0.462 8 F N 2.317 122.377 119.950 0.183 0.000 2.536 8 F HA 0.418 4.945 4.527 0.000 0.000 0.322 8 F C -1.230 174.737 175.800 0.279 0.000 1.144 8 F CA -1.093 56.987 58.000 0.135 0.000 0.924 8 F CB 1.082 40.148 39.000 0.110 0.000 1.181 8 F HN 0.279 nan 8.300 nan 0.000 0.438 9 Y N 1.201 121.562 120.300 0.102 0.000 2.360 9 Y HA 0.608 5.158 4.550 -0.001 0.000 0.337 9 Y C 0.132 175.971 175.900 -0.101 0.000 1.039 9 Y CA -1.832 56.199 58.100 -0.115 0.000 1.109 9 Y CB 2.181 40.572 38.460 -0.115 0.000 1.201 9 Y HN 0.388 nan 8.280 nan 0.000 0.458 10 T N 2.489 116.984 114.554 -0.098 0.000 2.890 10 T HA 0.715 5.065 4.350 -0.000 0.000 0.295 10 T C -0.712 173.992 174.700 0.007 0.000 0.993 10 T CA -0.698 61.395 62.100 -0.011 0.000 0.979 10 T CB 1.059 69.925 68.868 -0.003 0.000 0.967 10 T HN 0.675 nan 8.240 nan 0.000 0.441 11 A N 5.224 128.144 122.820 0.166 0.000 2.287 11 A HA 0.846 5.166 4.320 -0.000 0.000 0.317 11 A C -0.032 177.667 177.584 0.193 0.000 1.220 11 A CA -0.930 51.266 52.037 0.265 0.000 0.835 11 A CB 0.524 19.772 19.000 0.414 0.000 1.180 11 A HN 0.863 nan 8.150 nan 0.000 0.500 12 M N 2.304 121.994 119.600 0.150 0.000 2.204 12 M HA 0.517 4.997 4.480 -0.000 0.000 0.293 12 M C -0.409 175.950 176.300 0.100 0.000 0.994 12 M CA -0.478 54.886 55.300 0.107 0.000 0.925 12 M CB 1.356 33.990 32.600 0.057 0.000 1.577 12 M HN 0.585 nan 8.290 nan 0.000 0.439 13 S N 3.482 119.246 115.700 0.105 0.000 2.603 13 S HA 0.677 5.147 4.470 -0.000 0.000 0.268 13 S C 0.074 174.700 174.600 0.044 0.000 1.317 13 S CA -0.741 57.513 58.200 0.089 0.000 1.012 13 S CB 0.783 64.055 63.200 0.119 0.000 0.926 13 S HN 0.964 nan 8.310 nan 0.000 0.539 14 R N -0.891 119.631 120.500 0.036 0.000 2.924 14 R HA 0.341 4.681 4.340 -0.000 0.000 0.233 14 R C -3.499 172.811 176.300 0.016 0.000 1.685 14 R CA -1.468 54.641 56.100 0.014 0.000 1.462 14 R CB -0.280 30.028 30.300 0.013 0.000 1.542 14 R HN 0.336 nan 8.270 nan 0.000 0.667 15 P HA 0.009 nan 4.420 nan 0.000 0.262 15 P C 0.998 178.306 177.300 0.013 0.000 1.182 15 P CA 1.719 64.831 63.100 0.021 0.000 0.761 15 P CB 0.817 32.530 31.700 0.021 0.000 0.795 16 G N 3.020 111.829 108.800 0.015 0.000 2.196 16 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.268 16 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.268 16 G C 0.577 175.482 174.900 0.008 0.000 0.975 16 G CA -0.101 45.005 45.100 0.011 0.000 0.648 16 G HN 0.604 nan 8.290 nan 0.000 0.538 17 R N 0.031 120.536 120.500 0.009 0.000 2.834 17 R HA 0.494 4.834 4.340 -0.000 0.000 0.362 17 R C 0.858 177.164 176.300 0.010 0.000 1.147 17 R CA 0.370 56.474 56.100 0.006 0.000 1.125 17 R CB 0.388 30.689 30.300 0.002 0.000 1.361 17 R HN 1.446 nan 8.270 nan 0.000 0.598 18 G N 1.212 110.021 108.800 0.013 0.000 2.661 18 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.685 18 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.685 18 G C -0.751 174.165 174.900 0.027 0.000 1.298 18 G CA -0.994 44.116 45.100 0.018 0.000 0.855 18 G HN 0.192 nan 8.290 nan 0.000 0.560 19 E N 0.248 120.468 120.200 0.032 0.000 2.349 19 E HA 0.491 4.841 4.350 -0.000 0.000 0.262 19 E C -2.220 174.415 176.600 0.058 0.000 1.088 19 E CA -1.634 54.791 56.400 0.042 0.000 0.899 19 E CB -0.012 29.713 29.700 0.040 0.000 1.044 19 E HN 0.334 nan 8.360 nan 0.000 0.420 20 P HA 0.037 nan 4.420 nan 0.000 0.269 20 P C -0.232 177.141 177.300 0.121 0.000 1.217 20 P CA 0.210 63.369 63.100 0.099 0.000 0.783 20 P CB 0.495 32.268 31.700 0.121 0.000 0.898 21 R N 1.926 122.505 120.500 0.132 0.000 2.589 21 R HA 0.590 4.930 4.340 -0.000 0.000 0.293 21 R C -1.706 174.730 176.300 0.227 0.000 0.963 21 R CA -0.694 55.492 56.100 0.144 0.000 0.905 21 R CB 0.590 30.934 30.300 0.073 0.000 1.144 21 R HN 0.377 nan 8.270 nan 0.000 0.459 22 F N 6.118 126.110 119.950 0.069 0.000 2.500 22 F HA 0.482 5.009 4.527 0.000 0.000 0.349 22 F C -1.242 174.620 175.800 0.105 0.000 1.127 22 F CA -0.731 57.315 58.000 0.077 0.000 0.998 22 F CB 0.855 39.915 39.000 0.100 0.000 1.237 22 F HN 0.353 nan 8.300 nan 0.000 0.439 23 I N 4.972 125.262 120.570 -0.467 0.000 2.437 23 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 23 I C -0.317 175.433 176.117 -0.611 0.000 0.984 23 I CA -0.438 60.635 61.300 -0.379 0.000 1.214 23 I CB 2.006 39.899 38.000 -0.178 0.000 1.365 23 I HN 0.504 nan 8.210 nan 0.000 0.469 24 T N 5.300 119.685 114.554 -0.281 0.000 2.879 24 T HA 0.497 4.847 4.350 -0.000 0.000 0.290 24 T C -0.617 174.131 174.700 0.081 0.000 0.993 24 T CA -0.543 61.489 62.100 -0.113 0.000 0.975 24 T CB 1.790 70.586 68.868 -0.121 0.000 0.981 24 T HN 0.400 nan 8.240 nan 0.000 0.439 25 V N 0.614 120.643 119.914 0.191 0.000 2.604 25 V HA 1.042 5.162 4.120 -0.000 0.000 0.305 25 V C 0.166 176.405 176.094 0.242 0.000 1.043 25 V CA -0.849 61.545 62.300 0.157 0.000 0.888 25 V CB 1.659 33.581 31.823 0.166 0.000 0.995 25 V HN 0.959 nan 8.190 nan 0.000 0.429 26 G N 2.586 111.325 108.800 -0.102 0.000 2.415 26 G HA2 0.688 4.648 3.960 -0.000 0.000 0.327 26 G HA3 0.688 4.648 3.960 -0.000 0.000 0.327 26 G C -1.857 172.911 174.900 -0.220 0.000 1.182 26 G CA -0.636 44.277 45.100 -0.311 0.000 0.924 26 G HN 0.687 nan 8.290 nan 0.000 0.470 27 Y N 0.705 121.146 120.300 0.235 0.000 2.406 27 Y HA 0.444 4.993 4.550 -0.000 0.000 0.340 27 Y C -0.217 175.896 175.900 0.356 0.000 0.975 27 Y CA -0.717 57.639 58.100 0.426 0.000 1.056 27 Y CB 2.897 41.572 38.460 0.358 0.000 1.210 27 Y HN 0.363 nan 8.280 nan 0.000 0.448 28 V N 5.088 125.280 119.914 0.462 0.000 2.347 28 V HA 0.238 4.357 4.120 -0.000 0.000 0.280 28 V C -0.030 176.255 176.094 0.318 0.000 1.021 28 V CA -0.473 61.954 62.300 0.211 0.000 0.847 28 V CB 0.788 32.585 31.823 -0.044 0.000 0.990 28 V HN 1.004 nan 8.190 nan 0.000 0.444 29 D N 3.618 124.176 120.400 0.264 0.000 4.072 29 D HA -0.245 4.395 4.640 -0.000 0.000 0.146 29 D C 0.584 177.057 176.300 0.288 0.000 0.777 29 D CA 2.062 56.209 54.000 0.244 0.000 1.099 29 D CB -0.321 40.647 40.800 0.279 0.000 0.497 29 D HN 0.695 nan 8.370 nan 0.000 0.483 30 D N 0.317 120.928 120.400 0.351 0.000 2.369 30 D HA 0.118 4.758 4.640 -0.000 0.000 0.211 30 D C -0.194 176.551 176.300 0.742 0.000 1.077 30 D CA 0.400 54.670 54.000 0.450 0.000 0.842 30 D CB 0.334 41.259 40.800 0.208 0.000 0.947 30 D HN 0.073 nan 8.370 nan 0.000 0.509 31 T N 1.845 116.816 114.554 0.695 0.000 2.728 31 T HA 0.243 4.593 4.350 -0.000 0.000 0.296 31 T C 0.225 175.162 174.700 0.395 0.000 0.940 31 T CA -0.600 61.821 62.100 0.535 0.000 1.013 31 T CB 1.136 70.292 68.868 0.480 0.000 0.912 31 T HN -0.030 nan 8.240 nan 0.000 0.484 32 L N 5.343 126.603 121.223 0.062 0.000 2.455 32 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 32 L C 0.320 177.151 176.870 -0.065 0.000 1.174 32 L CA 0.495 55.104 54.840 -0.385 0.000 0.869 32 L CB -0.183 41.617 42.059 -0.431 0.000 1.130 32 L HN 0.742 nan 8.230 nan 0.000 0.474 33 F N 3.989 123.772 119.950 -0.279 0.000 2.815 33 F HA 0.514 5.041 4.527 -0.001 0.000 0.328 33 F C -0.391 175.280 175.800 -0.215 0.000 0.982 33 F CA -0.217 57.585 58.000 -0.330 0.000 1.154 33 F CB -0.047 38.709 39.000 -0.408 0.000 0.980 33 F HN 0.281 nan 8.300 nan 0.000 0.603 34 V N 1.942 121.308 119.914 -0.913 0.000 3.007 34 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 34 V C -1.352 174.589 176.094 -0.255 0.000 1.120 34 V CA -0.723 61.285 62.300 -0.488 0.000 0.980 34 V CB 2.432 33.949 31.823 -0.511 0.000 1.033 34 V HN 0.579 nan 8.190 nan 0.000 0.429 35 R N 3.746 124.216 120.500 -0.050 0.000 2.707 35 R HA 0.787 5.126 4.340 -0.000 0.000 0.272 35 R C -2.206 174.182 176.300 0.147 0.000 1.011 35 R CA -0.564 55.541 56.100 0.008 0.000 0.893 35 R CB 1.842 32.112 30.300 -0.050 0.000 1.233 35 R HN 0.651 nan 8.270 nan 0.000 0.464 36 F N 1.515 121.438 119.950 -0.046 0.000 2.615 36 F HA 0.496 5.024 4.527 0.001 0.000 0.312 36 F C -2.010 173.748 175.800 -0.070 0.000 1.119 36 F CA -0.578 57.405 58.000 -0.028 0.000 0.979 36 F CB 2.482 41.488 39.000 0.010 0.000 1.266 36 F HN 0.762 nan 8.300 nan 0.000 0.444 37 D N 2.428 122.352 120.400 -0.794 0.000 2.855 37 D HA 0.201 4.841 4.640 -0.000 0.000 0.241 37 D C 0.277 176.131 176.300 -0.744 0.000 1.277 37 D CA 0.131 53.807 54.000 -0.541 0.000 0.918 37 D CB 2.275 42.904 40.800 -0.286 0.000 1.462 37 D HN 0.532 nan 8.370 nan 0.000 0.559 38 S N 2.575 118.057 115.700 -0.363 0.000 2.447 38 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 38 S C 0.927 175.457 174.600 -0.117 0.000 1.006 38 S CA 0.861 58.971 58.200 -0.150 0.000 0.957 38 S CB 0.044 63.363 63.200 0.199 0.000 0.773 38 S HN 0.374 nan 8.310 nan 0.000 0.507 39 D N 2.212 122.543 120.400 -0.115 0.000 2.355 39 D HA 0.391 5.031 4.640 -0.000 0.000 0.218 39 D C 0.923 177.160 176.300 -0.106 0.000 1.004 39 D CA 0.636 54.588 54.000 -0.080 0.000 0.880 39 D CB -0.175 40.590 40.800 -0.058 0.000 0.911 39 D HN 0.637 nan 8.370 nan 0.000 0.528 40 A N 0.040 122.758 122.820 -0.170 0.000 2.507 40 A HA 0.138 4.458 4.320 -0.000 0.000 0.235 40 A C 1.685 179.204 177.584 -0.109 0.000 1.070 40 A CA 0.221 52.164 52.037 -0.156 0.000 0.768 40 A CB 0.256 19.121 19.000 -0.224 0.000 1.011 40 A HN 0.151 nan 8.150 nan 0.000 0.502 41 T N 1.257 115.763 114.554 -0.080 0.000 2.569 41 T HA -0.079 4.271 4.350 -0.000 0.000 0.263 41 T C 1.007 175.682 174.700 -0.041 0.000 1.074 41 T CA 2.008 64.077 62.100 -0.052 0.000 1.176 41 T CB -0.269 68.573 68.868 -0.043 0.000 0.863 41 T HN 0.566 nan 8.240 nan 0.000 0.410 42 S N 2.735 118.412 115.700 -0.040 0.000 2.790 42 S HA 0.349 4.819 4.470 -0.000 0.000 0.202 42 S C -2.551 172.040 174.600 -0.014 0.000 1.383 42 S CA -1.083 57.107 58.200 -0.016 0.000 1.026 42 S CB 0.433 63.627 63.200 -0.008 0.000 1.253 42 S HN 0.268 nan 8.310 nan 0.000 0.489 43 P HA 0.095 nan 4.420 nan 0.000 0.260 43 P C -0.018 177.353 177.300 0.117 0.000 1.185 43 P CA 0.235 63.278 63.100 -0.095 0.000 0.763 43 P CB 0.294 31.916 31.700 -0.131 0.000 0.776 44 R N 1.164 121.729 120.500 0.108 0.000 2.764 44 R HA 0.495 4.835 4.340 -0.000 0.000 0.270 44 R C -1.001 175.526 176.300 0.378 0.000 1.014 44 R CA -1.213 55.070 56.100 0.305 0.000 0.904 44 R CB 1.124 31.527 30.300 0.172 0.000 1.236 44 R HN -0.017 nan 8.270 nan 0.000 0.466 45 K N 1.905 122.569 120.400 0.441 0.000 2.378 45 K HA 0.102 4.422 4.320 -0.000 0.000 0.288 45 K C -0.745 176.074 176.600 0.365 0.000 1.057 45 K CA 0.372 56.926 56.287 0.445 0.000 0.971 45 K CB 0.849 33.608 32.500 0.431 0.000 0.975 45 K HN 0.534 nan 8.250 nan 0.000 0.475 46 E N 4.076 124.402 120.200 0.211 0.000 2.207 46 E HA 0.311 4.661 4.350 -0.000 0.000 0.270 46 E C -2.331 174.299 176.600 0.049 0.000 0.927 46 E CA -2.134 54.267 56.400 0.001 0.000 0.799 46 E CB 1.638 31.299 29.700 -0.065 0.000 1.172 46 E HN 0.314 nan 8.360 nan 0.000 0.404 47 P HA 0.158 nan 4.420 nan 0.000 0.278 47 P C -0.300 176.939 177.300 -0.100 0.000 1.238 47 P CA -0.326 62.778 63.100 0.008 0.000 0.794 47 P CB 1.017 32.662 31.700 -0.093 0.000 0.955 48 R N 0.514 120.929 120.500 -0.142 0.000 2.566 48 R HA 0.507 4.847 4.340 -0.000 0.000 0.388 48 R C -0.079 176.092 176.300 -0.215 0.000 0.989 48 R CA -0.216 55.784 56.100 -0.167 0.000 1.164 48 R CB 0.931 31.130 30.300 -0.169 0.000 1.459 48 R HN 0.561 nan 8.270 nan 0.000 0.553 49 A N 1.305 123.920 122.820 -0.342 0.000 2.515 49 A HA 0.598 4.918 4.320 -0.000 0.000 0.298 49 A C -2.138 175.120 177.584 -0.543 0.000 1.059 49 A CA -1.199 50.516 52.037 -0.537 0.000 0.698 49 A CB 1.968 20.337 19.000 -1.053 0.000 1.289 49 A HN -0.191 nan 8.150 nan 0.000 0.404 50 P HA -0.139 nan 4.420 nan 0.000 0.216 50 P C 1.439 178.659 177.300 -0.134 0.000 1.153 50 P CA 1.581 64.577 63.100 -0.174 0.000 0.848 50 P CB -0.235 31.439 31.700 -0.042 0.000 0.787 51 W N -0.023 121.289 121.300 0.019 0.000 2.538 51 W HA -0.024 4.635 4.660 -0.001 0.000 0.254 51 W C 1.500 178.037 176.519 0.031 0.000 1.249 51 W CA -0.156 57.199 57.345 0.016 0.000 1.253 51 W CB -1.443 28.012 29.460 -0.008 0.000 1.130 51 W HN -0.096 nan 8.180 nan 0.000 0.618 52 I N 1.704 122.122 120.570 -0.253 0.000 2.584 52 I HA -0.092 4.078 4.170 -0.000 0.000 0.255 52 I C 2.313 178.532 176.117 0.169 0.000 1.145 52 I CA 1.376 62.639 61.300 -0.062 0.000 1.462 52 I CB -0.328 37.552 38.000 -0.201 0.000 1.102 52 I HN -0.191 nan 8.210 nan 0.000 0.433 53 E N 0.099 120.379 120.200 0.134 0.000 2.284 53 E HA -0.357 3.993 4.350 -0.000 0.000 0.200 53 E C 2.018 178.738 176.600 0.200 0.000 1.008 53 E CA 1.341 57.844 56.400 0.171 0.000 0.829 53 E CB -0.176 29.538 29.700 0.023 0.000 0.744 53 E HN 0.592 nan 8.360 nan 0.000 0.491 54 Q N 0.761 120.656 119.800 0.159 0.000 2.135 54 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 54 Q C 0.025 176.104 176.000 0.131 0.000 0.981 54 Q CA 0.834 56.719 55.803 0.136 0.000 0.856 54 Q CB 0.211 29.032 28.738 0.139 0.000 0.902 54 Q HN 0.121 nan 8.270 nan 0.000 0.425 55 E N 0.646 120.902 120.200 0.094 0.000 2.442 55 E HA 0.051 4.401 4.350 -0.000 0.000 0.262 55 E C 0.055 176.787 176.600 0.220 0.000 1.004 55 E CA 0.606 56.982 56.400 -0.041 0.000 0.928 55 E CB 0.387 29.642 29.700 -0.740 0.000 0.937 55 E HN 0.380 nan 8.360 nan 0.000 0.446 56 G N 2.789 111.699 108.800 0.185 0.000 2.621 56 G HA2 0.143 4.103 3.960 -0.000 0.000 0.271 56 G HA3 0.143 4.103 3.960 -0.000 0.000 0.271 56 G C -1.366 173.763 174.900 0.382 0.000 1.236 56 G CA -0.829 44.420 45.100 0.247 0.000 0.958 56 G HN 0.326 nan 8.290 nan 0.000 0.512 57 P HA -0.083 nan 4.420 nan 0.000 0.218 57 P C 1.062 178.528 177.300 0.277 0.000 1.148 57 P CA 1.176 64.469 63.100 0.322 0.000 0.822 57 P CB 0.283 32.097 31.700 0.191 0.000 0.784 58 E N -0.744 119.578 120.200 0.203 0.000 2.085 58 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 58 E C 2.119 178.797 176.600 0.130 0.000 0.994 58 E CA 1.072 57.559 56.400 0.144 0.000 0.801 58 E CB -1.285 28.484 29.700 0.115 0.000 0.743 58 E HN 0.320 nan 8.360 nan 0.000 0.453 59 Y N -0.544 119.760 120.300 0.007 0.000 2.128 59 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 59 Y C 1.525 177.315 175.900 -0.183 0.000 1.154 59 Y CA 1.809 59.820 58.100 -0.147 0.000 1.149 59 Y CB -0.289 37.980 38.460 -0.320 0.000 0.976 59 Y HN 0.085 nan 8.280 nan 0.000 0.505 60 W N 0.460 121.886 121.300 0.209 0.000 2.584 60 W HA -0.042 4.618 4.660 0.000 0.000 0.264 60 W C 1.934 178.468 176.519 0.025 0.000 1.264 60 W CA 0.660 58.072 57.345 0.112 0.000 1.306 60 W CB -0.150 29.416 29.460 0.177 0.000 1.110 60 W HN 0.056 nan 8.180 nan 0.000 0.606 61 D N 0.042 120.563 120.400 0.203 0.000 2.103 61 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 61 D C 2.018 178.332 176.300 0.023 0.000 0.978 61 D CA 1.182 55.249 54.000 0.110 0.000 0.829 61 D CB -0.556 40.300 40.800 0.093 0.000 0.981 61 D HN 0.143 nan 8.370 nan 0.000 0.464 62 R N 0.783 121.260 120.500 -0.038 0.000 2.075 62 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 62 R C 1.887 178.092 176.300 -0.158 0.000 1.126 62 R CA 1.080 57.121 56.100 -0.097 0.000 0.963 62 R CB 0.169 30.401 30.300 -0.113 0.000 0.858 62 R HN 0.021 nan 8.270 nan 0.000 0.435 63 E N -0.255 119.797 120.200 -0.247 0.000 2.072 63 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 63 E C 1.947 178.469 176.600 -0.130 0.000 0.985 63 E CA 1.670 57.914 56.400 -0.259 0.000 0.801 63 E CB -0.274 29.181 29.700 -0.408 0.000 0.750 63 E HN 0.355 nan 8.360 nan 0.000 0.452 64 T N 1.199 115.746 114.554 -0.012 0.000 2.777 64 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 64 T C 1.889 176.546 174.700 -0.072 0.000 1.040 64 T CA 1.485 63.600 62.100 0.026 0.000 1.141 64 T CB -0.120 68.838 68.868 0.150 0.000 0.868 64 T HN 0.035 nan 8.240 nan 0.000 0.444 65 Q N 0.825 120.592 119.800 -0.055 0.000 2.124 65 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 65 Q C 2.008 177.932 176.000 -0.127 0.000 0.977 65 Q CA 1.450 57.212 55.803 -0.068 0.000 0.850 65 Q CB -0.570 28.141 28.738 -0.044 0.000 0.901 65 Q HN 0.575 nan 8.270 nan 0.000 0.429 66 I N -0.530 119.944 120.570 -0.160 0.000 2.252 66 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 66 I C 1.993 177.944 176.117 -0.276 0.000 1.102 66 I CA 1.259 62.449 61.300 -0.183 0.000 1.385 66 I CB -0.260 37.641 38.000 -0.166 0.000 1.064 66 I HN 0.112 nan 8.210 nan 0.000 0.414 67 S N 0.490 115.935 115.700 -0.425 0.000 2.406 67 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 67 S C 1.906 176.095 174.600 -0.685 0.000 1.020 67 S CA 0.984 58.734 58.200 -0.751 0.000 0.965 67 S CB -0.105 62.141 63.200 -1.590 0.000 0.798 67 S HN 0.365 nan 8.310 nan 0.000 0.488 68 K N 0.989 121.152 120.400 -0.396 0.000 2.001 68 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 68 K C 2.296 178.806 176.600 -0.150 0.000 1.048 68 K CA 1.635 57.850 56.287 -0.119 0.000 0.932 68 K CB -0.562 31.933 32.500 -0.008 0.000 0.715 68 K HN 0.248 nan 8.250 nan 0.000 0.437 69 T N 1.239 115.694 114.554 -0.165 0.000 2.737 69 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 69 T C 1.441 176.011 174.700 -0.218 0.000 1.040 69 T CA 1.611 63.618 62.100 -0.154 0.000 1.142 69 T CB -0.368 68.423 68.868 -0.128 0.000 0.861 69 T HN 0.342 nan 8.240 nan 0.000 0.456 70 N N 0.075 118.566 118.700 -0.349 0.000 2.331 70 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 70 N C 1.780 176.855 175.510 -0.725 0.000 1.019 70 N CA 0.981 53.731 53.050 -0.500 0.000 0.881 70 N CB -0.043 37.977 38.487 -0.778 0.000 0.972 70 N HN 0.287 nan 8.380 nan 0.000 0.435 71 T N 0.625 114.804 114.554 -0.624 0.000 2.788 71 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 71 T C 1.823 176.443 174.700 -0.133 0.000 1.044 71 T CA 1.138 63.055 62.100 -0.305 0.000 1.139 71 T CB -0.149 68.712 68.868 -0.013 0.000 0.867 71 T HN 0.345 nan 8.240 nan 0.000 0.454 72 Q N 0.319 120.042 119.800 -0.129 0.000 2.049 72 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 72 Q C 2.290 178.233 176.000 -0.096 0.000 0.971 72 Q CA 1.502 57.257 55.803 -0.080 0.000 0.833 72 Q CB -0.219 28.473 28.738 -0.077 0.000 0.896 72 Q HN 0.384 nan 8.270 nan 0.000 0.434 73 T N -0.087 114.379 114.554 -0.146 0.000 2.746 73 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 73 T C 1.103 175.632 174.700 -0.285 0.000 1.039 73 T CA 1.517 63.484 62.100 -0.221 0.000 1.142 73 T CB -0.332 68.370 68.868 -0.278 0.000 0.866 73 T HN 0.391 nan 8.240 nan 0.000 0.444 74 Y N 0.540 120.784 120.300 -0.094 0.000 2.519 74 Y HA 0.216 4.767 4.550 0.001 0.000 0.287 74 Y C 2.540 178.460 175.900 0.033 0.000 1.128 74 Y CA 0.122 58.234 58.100 0.020 0.000 1.282 74 Y CB -0.090 38.423 38.460 0.089 0.000 1.027 74 Y HN 0.003 nan 8.280 nan 0.000 0.551 75 R N 0.746 121.298 120.500 0.087 0.000 2.092 75 R HA -0.182 4.158 4.340 -0.000 0.000 0.231 75 R C 2.111 178.415 176.300 0.008 0.000 1.119 75 R CA 1.610 57.746 56.100 0.059 0.000 0.970 75 R CB -0.087 30.234 30.300 0.036 0.000 0.864 75 R HN 0.401 nan 8.270 nan 0.000 0.440 76 E N 0.202 120.377 120.200 -0.043 0.000 2.072 76 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 76 E C 1.445 177.980 176.600 -0.109 0.000 0.982 76 E CA 1.252 57.606 56.400 -0.077 0.000 0.803 76 E CB -0.029 29.614 29.700 -0.095 0.000 0.755 76 E HN 0.482 nan 8.360 nan 0.000 0.453 77 N N 0.406 119.034 118.700 -0.120 0.000 2.061 77 N HA -0.204 4.536 4.740 -0.000 0.000 0.193 77 N C 2.111 177.550 175.510 -0.118 0.000 1.030 77 N CA 1.119 54.085 53.050 -0.140 0.000 0.856 77 N CB -0.140 38.289 38.487 -0.096 0.000 1.023 77 N HN 0.111 nan 8.380 nan 0.000 0.424 78 L N 0.930 122.158 121.223 0.007 0.000 1.971 78 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 78 L C 2.730 179.581 176.870 -0.032 0.000 1.072 78 L CA 1.222 56.094 54.840 0.054 0.000 0.758 78 L CB -0.371 41.768 42.059 0.133 0.000 0.889 78 L HN 0.195 nan 8.230 nan 0.000 0.433 79 R N -0.312 120.160 120.500 -0.046 0.000 2.094 79 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 79 R C 2.286 178.490 176.300 -0.160 0.000 1.137 79 R CA 2.144 58.202 56.100 -0.069 0.000 0.943 79 R CB -1.213 29.054 30.300 -0.055 0.000 0.850 79 R HN 0.368 nan 8.270 nan 0.000 0.433 80 T N 1.111 115.507 114.554 -0.263 0.000 2.665 80 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 80 T C 1.821 176.132 174.700 -0.648 0.000 1.035 80 T CA 1.850 63.657 62.100 -0.487 0.000 1.151 80 T CB -0.365 68.148 68.868 -0.591 0.000 0.862 80 T HN 0.438 nan 8.240 nan 0.000 0.438 81 A N 1.136 123.628 122.820 -0.548 0.000 1.917 81 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 81 A C 2.331 179.829 177.584 -0.143 0.000 1.182 81 A CA 1.340 53.101 52.037 -0.461 0.000 0.633 81 A CB -0.968 17.503 19.000 -0.883 0.000 0.819 81 A HN 0.491 nan 8.150 nan 0.000 0.448 82 L N -1.238 119.910 121.223 -0.125 0.000 2.013 82 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 82 L C 2.956 179.847 176.870 0.036 0.000 1.073 82 L CA 2.003 56.829 54.840 -0.024 0.000 0.753 82 L CB -0.407 41.650 42.059 -0.003 0.000 0.890 82 L HN 0.407 nan 8.230 nan 0.000 0.432 83 R N -1.836 118.658 120.500 -0.010 0.000 2.115 83 R HA -0.136 4.204 4.340 -0.000 0.000 0.226 83 R C 2.260 178.648 176.300 0.146 0.000 1.100 83 R CA 0.857 56.984 56.100 0.046 0.000 0.980 83 R CB -0.235 30.074 30.300 0.014 0.000 0.875 83 R HN 0.252 nan 8.270 nan 0.000 0.445 84 Y N -0.651 119.603 120.300 -0.076 0.000 2.274 84 Y HA -0.187 4.363 4.550 -0.001 0.000 0.290 84 Y C 1.274 177.014 175.900 -0.266 0.000 1.145 84 Y CA 0.752 58.732 58.100 -0.199 0.000 1.203 84 Y CB -0.327 37.958 38.460 -0.291 0.000 0.984 84 Y HN 0.095 nan 8.280 nan 0.000 0.533 85 Y N -0.800 119.559 120.300 0.099 0.000 2.467 85 Y HA 0.166 4.716 4.550 0.001 0.000 0.250 85 Y C 0.256 176.189 175.900 0.055 0.000 1.155 85 Y CA -0.552 57.592 58.100 0.073 0.000 1.249 85 Y CB -0.180 38.336 38.460 0.093 0.000 1.146 85 Y HN -0.049 nan 8.280 nan 0.000 0.524 86 N N 1.778 120.575 118.700 0.162 0.000 2.714 86 N HA -0.216 4.524 4.740 -0.000 0.000 0.253 86 N C -1.181 174.398 175.510 0.116 0.000 1.024 86 N CA 0.768 53.884 53.050 0.110 0.000 0.726 86 N CB -1.284 37.251 38.487 0.080 0.000 0.908 86 N HN 0.515 nan 8.380 nan 0.000 0.542 87 Q N -0.657 119.213 119.800 0.117 0.000 2.312 87 Q HA 0.505 4.845 4.340 -0.000 0.000 0.263 87 Q C 0.252 176.323 176.000 0.119 0.000 0.995 87 Q CA -0.863 55.012 55.803 0.120 0.000 0.853 87 Q CB 1.623 30.415 28.738 0.090 0.000 1.300 87 Q HN 0.385 nan 8.270 nan 0.000 0.448 88 S N 1.436 117.210 115.700 0.123 0.000 2.563 88 S HA -0.042 4.428 4.470 -0.000 0.000 0.284 88 S C 0.396 175.073 174.600 0.128 0.000 1.331 88 S CA -0.082 58.179 58.200 0.103 0.000 1.047 88 S CB 0.539 63.788 63.200 0.081 0.000 0.859 88 S HN 0.683 nan 8.310 nan 0.000 0.514 89 E N 2.071 122.328 120.200 0.094 0.000 2.502 89 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 89 E C 1.702 178.351 176.600 0.080 0.000 1.062 89 E CA 0.494 56.951 56.400 0.096 0.000 0.867 89 E CB -0.169 29.570 29.700 0.065 0.000 0.888 89 E HN 0.796 nan 8.360 nan 0.000 0.510 90 A N 1.321 124.182 122.820 0.067 0.000 2.123 90 A HA 0.167 4.487 4.320 -0.000 0.000 0.214 90 A C 1.404 178.999 177.584 0.017 0.000 1.152 90 A CA 0.552 52.612 52.037 0.039 0.000 0.728 90 A CB -0.053 18.965 19.000 0.030 0.000 0.814 90 A HN 0.246 nan 8.150 nan 0.000 0.464 91 G N -0.826 107.989 108.800 0.024 0.000 2.528 91 G HA2 0.460 4.420 3.960 -0.000 0.000 0.289 91 G HA3 0.460 4.420 3.960 -0.000 0.000 0.289 91 G C -0.306 174.474 174.900 -0.200 0.000 1.192 91 G CA -0.123 44.918 45.100 -0.099 0.000 0.921 91 G HN 0.178 nan 8.290 nan 0.000 0.512 92 S N -0.108 115.384 115.700 -0.347 0.000 2.525 92 S HA 0.596 5.066 4.470 -0.000 0.000 0.290 92 S C -0.682 173.546 174.600 -0.621 0.000 1.152 92 S CA -0.542 57.474 58.200 -0.307 0.000 1.072 92 S CB 0.972 64.080 63.200 -0.153 0.000 1.027 92 S HN 0.571 nan 8.310 nan 0.000 0.500 93 H N 0.759 119.825 119.070 -0.008 0.000 2.980 93 H HA 0.545 5.101 4.556 0.000 0.000 0.367 93 H C -1.017 174.297 175.328 -0.023 0.000 1.206 93 H CA -0.582 55.428 56.048 -0.063 0.000 1.126 93 H CB 1.445 31.201 29.762 -0.010 0.000 1.838 93 H HN 0.403 nan 8.280 nan 0.000 0.552 94 I N 2.345 122.935 120.570 0.033 0.000 2.545 94 I HA 0.310 4.479 4.170 -0.000 0.000 0.292 94 I C -0.296 175.894 176.117 0.121 0.000 1.040 94 I CA -0.484 60.859 61.300 0.070 0.000 1.068 94 I CB 2.183 40.197 38.000 0.022 0.000 1.251 94 I HN 0.235 nan 8.210 nan 0.000 0.424 95 I N 5.294 126.004 120.570 0.234 0.000 2.493 95 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 95 I C -0.579 175.693 176.117 0.260 0.000 0.998 95 I CA -0.378 61.108 61.300 0.310 0.000 1.137 95 I CB 1.727 39.985 38.000 0.430 0.000 1.310 95 I HN 0.522 nan 8.210 nan 0.000 0.445 96 Q N 5.154 125.113 119.800 0.266 0.000 2.389 96 Q HA 0.625 4.965 4.340 -0.000 0.000 0.277 96 Q C -1.049 175.083 176.000 0.220 0.000 1.082 96 Q CA -0.978 54.954 55.803 0.216 0.000 0.810 96 Q CB 3.395 32.236 28.738 0.171 0.000 1.374 96 Q HN 0.454 nan 8.270 nan 0.000 0.422 97 R N 2.178 122.764 120.500 0.142 0.000 2.621 97 R HA 0.665 5.005 4.340 -0.000 0.000 0.284 97 R C -1.695 174.568 176.300 -0.062 0.000 0.998 97 R CA -0.633 55.437 56.100 -0.050 0.000 0.895 97 R CB 1.558 31.708 30.300 -0.249 0.000 1.195 97 R HN 0.800 nan 8.270 nan 0.000 0.450 98 M N 3.066 122.620 119.600 -0.077 0.000 2.395 98 M HA 0.551 5.031 4.480 -0.000 0.000 0.307 98 M C -1.636 174.617 176.300 -0.078 0.000 1.091 98 M CA -0.580 54.610 55.300 -0.183 0.000 0.919 98 M CB 1.967 34.464 32.600 -0.172 0.000 1.662 98 M HN 0.582 nan 8.290 nan 0.000 0.440 99 Y N 0.400 120.558 120.300 -0.238 0.000 2.677 99 Y HA 1.033 5.584 4.550 0.001 0.000 0.334 99 Y C -0.263 175.674 175.900 0.061 0.000 1.154 99 Y CA -0.332 57.748 58.100 -0.032 0.000 1.070 99 Y CB 1.071 39.521 38.460 -0.017 0.000 1.294 99 Y HN 1.317 nan 8.280 nan 0.000 0.475 100 G N -0.652 108.393 108.800 0.409 0.000 2.325 100 G HA2 0.379 4.338 3.960 -0.000 0.000 0.285 100 G HA3 0.379 4.338 3.960 -0.000 0.000 0.285 100 G C -1.316 173.802 174.900 0.364 0.000 1.303 100 G CA -0.496 44.800 45.100 0.327 0.000 0.970 100 G HN 1.740 nan 8.290 nan 0.000 0.490 101 c N -1.447 117.307 118.600 0.256 0.000 3.154 101 c HA 0.944 5.514 4.570 -0.000 0.000 0.312 101 c C -1.279 172.929 174.090 0.197 0.000 1.349 101 c CA -1.161 55.295 56.329 0.213 0.000 1.518 101 c CB 1.767 44.329 42.510 0.088 0.000 1.934 101 c HN 0.835 nan 8.230 nan 0.000 0.462 102 D N 0.667 121.162 120.400 0.159 0.000 2.481 102 D HA 0.672 5.312 4.640 -0.000 0.000 0.244 102 D C -0.560 175.779 176.300 0.066 0.000 1.057 102 D CA -0.051 54.024 54.000 0.125 0.000 0.848 102 D CB 2.159 43.045 40.800 0.144 0.000 1.388 102 D HN 0.918 nan 8.370 nan 0.000 0.475 103 V N -1.064 118.889 119.914 0.065 0.000 2.735 103 V HA 0.966 5.086 4.120 -0.000 0.000 0.310 103 V C 0.528 176.645 176.094 0.040 0.000 1.061 103 V CA -0.809 61.516 62.300 0.042 0.000 0.913 103 V CB 1.560 33.405 31.823 0.036 0.000 1.005 103 V HN 0.481 nan 8.190 nan 0.000 0.428 104 G N 2.174 110.985 108.800 0.018 0.000 2.543 104 G HA2 0.580 4.540 3.960 -0.000 0.000 0.290 104 G HA3 0.580 4.540 3.960 -0.000 0.000 0.290 104 G C -1.789 173.125 174.900 0.024 0.000 1.310 104 G CA -1.266 43.839 45.100 0.009 0.000 1.025 104 G HN 0.627 nan 8.290 nan 0.000 0.502 105 P HA -0.035 nan 4.420 nan 0.000 0.220 105 P C 1.106 178.414 177.300 0.012 0.000 1.148 105 P CA 1.272 64.387 63.100 0.025 0.000 0.803 105 P CB 0.151 31.857 31.700 0.011 0.000 0.782 106 D N -1.732 118.669 120.400 0.002 0.000 2.363 106 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 106 D C 1.554 177.847 176.300 -0.011 0.000 0.994 106 D CA 0.966 54.962 54.000 -0.006 0.000 0.890 106 D CB -0.889 39.905 40.800 -0.009 0.000 0.906 106 D HN 0.257 nan 8.370 nan 0.000 0.530 107 G N 0.698 109.493 108.800 -0.007 0.000 2.217 107 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.246 107 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.246 107 G C 0.378 175.266 174.900 -0.019 0.000 0.990 107 G CA 0.064 45.154 45.100 -0.017 0.000 0.627 107 G HN 0.592 nan 8.290 nan 0.000 0.522 108 R N 0.461 120.951 120.500 -0.016 0.000 2.570 108 R HA 0.338 4.678 4.340 -0.000 0.000 0.277 108 R C 0.417 176.706 176.300 -0.019 0.000 1.039 108 R CA -0.495 55.593 56.100 -0.020 0.000 1.065 108 R CB 0.155 30.444 30.300 -0.018 0.000 0.964 108 R HN 0.431 nan 8.270 nan 0.000 0.428 109 L N 5.861 127.068 121.223 -0.027 0.000 2.456 109 L HA 0.005 4.345 4.340 -0.000 0.000 0.277 109 L C 0.432 177.286 176.870 -0.027 0.000 1.124 109 L CA 0.238 55.062 54.840 -0.027 0.000 0.880 109 L CB 0.581 42.616 42.059 -0.041 0.000 1.192 109 L HN 0.751 nan 8.230 nan 0.000 0.463 110 L N 4.857 126.071 121.223 -0.015 0.000 2.023 110 L HA 0.150 4.490 4.340 -0.000 0.000 0.205 110 L C 1.143 177.985 176.870 -0.046 0.000 1.073 110 L CA 1.468 56.297 54.840 -0.019 0.000 0.745 110 L CB -0.645 41.414 42.059 0.001 0.000 0.900 110 L HN 0.916 nan 8.230 nan 0.000 0.435 111 R N -2.391 118.073 120.500 -0.060 0.000 2.709 111 R HA 0.584 4.924 4.340 -0.000 0.000 0.270 111 R C -0.886 175.282 176.300 -0.221 0.000 1.038 111 R CA -0.421 55.581 56.100 -0.162 0.000 0.872 111 R CB 0.628 30.791 30.300 -0.228 0.000 1.259 111 R HN -0.050 nan 8.270 nan 0.000 0.473 112 G N 0.884 109.492 108.800 -0.322 0.000 2.482 112 G HA2 0.674 4.634 3.960 -0.000 0.000 0.317 112 G HA3 0.674 4.634 3.960 -0.000 0.000 0.317 112 G C -1.756 172.917 174.900 -0.378 0.000 1.241 112 G CA -0.692 44.278 45.100 -0.216 0.000 0.967 112 G HN 0.359 nan 8.290 nan 0.000 0.482 113 Y N -0.173 120.187 120.300 0.100 0.000 2.536 113 Y HA 0.667 5.217 4.550 0.000 0.000 0.347 113 Y C -0.501 175.505 175.900 0.176 0.000 1.000 113 Y CA -1.158 57.010 58.100 0.114 0.000 1.051 113 Y CB 3.116 41.629 38.460 0.087 0.000 1.259 113 Y HN 0.457 nan 8.280 nan 0.000 0.468 114 D N 1.445 122.051 120.400 0.344 0.000 2.266 114 D HA 0.168 4.808 4.640 -0.000 0.000 0.218 114 D C -1.676 174.845 176.300 0.369 0.000 1.311 114 D CA -0.423 53.764 54.000 0.311 0.000 0.918 114 D CB 0.599 41.590 40.800 0.319 0.000 1.530 114 D HN 0.688 nan 8.370 nan 0.000 0.514 115 Q N 1.964 121.897 119.800 0.221 0.000 2.340 115 Q HA 0.549 4.889 4.340 -0.000 0.000 0.268 115 Q C -1.126 174.989 176.000 0.193 0.000 1.031 115 Q CA -0.821 55.170 55.803 0.314 0.000 0.804 115 Q CB 2.476 31.372 28.738 0.264 0.000 1.286 115 Q HN 0.333 nan 8.270 nan 0.000 0.448 116 Y N 0.178 120.715 120.300 0.394 0.000 2.429 116 Y HA 0.778 5.328 4.550 0.001 0.000 0.342 116 Y C -0.123 176.012 175.900 0.392 0.000 1.004 116 Y CA -0.885 57.462 58.100 0.412 0.000 1.075 116 Y CB 2.012 40.775 38.460 0.504 0.000 1.214 116 Y HN 0.672 nan 8.280 nan 0.000 0.455 117 A N 1.828 124.939 122.820 0.484 0.000 2.430 117 A HA 0.775 5.095 4.320 -0.000 0.000 0.300 117 A C -2.398 175.417 177.584 0.384 0.000 1.124 117 A CA -0.748 51.526 52.037 0.394 0.000 0.766 117 A CB 1.453 20.612 19.000 0.266 0.000 1.328 117 A HN 0.651 nan 8.150 nan 0.000 0.424 118 Y N 0.534 120.936 120.300 0.168 0.000 2.354 118 Y HA 0.443 4.993 4.550 0.001 0.000 0.330 118 Y C -0.415 175.501 175.900 0.026 0.000 1.011 118 Y CA -0.891 57.229 58.100 0.033 0.000 1.099 118 Y CB 1.313 39.725 38.460 -0.079 0.000 1.179 118 Y HN 0.898 nan 8.280 nan 0.000 0.442 119 D N 4.331 124.452 120.400 -0.465 0.000 2.811 119 D HA -0.184 4.455 4.640 -0.000 0.000 0.231 119 D C 1.201 177.426 176.300 -0.126 0.000 1.157 119 D CA 2.291 56.076 54.000 -0.359 0.000 0.716 119 D CB -1.119 39.358 40.800 -0.539 0.000 1.077 119 D HN 1.294 nan 8.370 nan 0.000 0.428 120 G N -1.340 107.445 108.800 -0.025 0.000 2.195 120 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.246 120 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.246 120 G C 0.376 175.313 174.900 0.062 0.000 0.984 120 G CA 0.495 45.609 45.100 0.023 0.000 0.633 120 G HN 0.496 nan 8.290 nan 0.000 0.525 121 K N 0.862 121.314 120.400 0.086 0.000 2.156 121 K HA 0.445 4.765 4.320 -0.000 0.000 0.254 121 K C -0.498 176.230 176.600 0.213 0.000 0.950 121 K CA -0.972 55.396 56.287 0.133 0.000 0.849 121 K CB 0.910 33.489 32.500 0.132 0.000 1.100 121 K HN 0.080 nan 8.250 nan 0.000 0.434 122 D N 1.380 121.906 120.400 0.210 0.000 2.506 122 D HA -0.101 4.539 4.640 -0.000 0.000 0.234 122 D C 0.006 176.513 176.300 0.344 0.000 1.143 122 D CA 0.748 54.904 54.000 0.260 0.000 0.871 122 D CB 0.491 41.412 40.800 0.201 0.000 1.190 122 D HN 0.478 nan 8.370 nan 0.000 0.459 123 Y N 1.710 122.155 120.300 0.240 0.000 3.059 123 Y HA 0.399 4.949 4.550 -0.000 0.000 0.212 123 Y C 0.018 176.014 175.900 0.160 0.000 0.947 123 Y CA -0.039 58.192 58.100 0.218 0.000 1.571 123 Y CB 0.502 39.118 38.460 0.259 0.000 1.432 123 Y HN 0.401 nan 8.280 nan 0.000 0.450 124 I N 0.813 121.555 120.570 0.286 0.000 2.769 124 I HA 0.696 4.866 4.170 -0.000 0.000 0.298 124 I C -1.742 174.690 176.117 0.527 0.000 1.128 124 I CA -1.033 60.388 61.300 0.201 0.000 1.031 124 I CB 2.164 40.092 38.000 -0.120 0.000 1.235 124 I HN 0.260 nan 8.210 nan 0.000 0.423 125 A N 6.066 129.215 122.820 0.548 0.000 2.517 125 A HA 0.583 4.902 4.320 -0.000 0.000 0.297 125 A C -1.619 176.305 177.584 0.568 0.000 1.050 125 A CA -0.510 51.874 52.037 0.578 0.000 0.694 125 A CB 1.458 20.679 19.000 0.368 0.000 1.277 125 A HN 0.648 nan 8.150 nan 0.000 0.400 126 L N 2.124 123.612 121.223 0.442 0.000 2.453 126 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 126 L C 0.155 176.986 176.870 -0.065 0.000 1.182 126 L CA 0.208 54.967 54.840 -0.135 0.000 0.858 126 L CB 0.058 41.948 42.059 -0.282 0.000 1.120 126 L HN 0.721 nan 8.230 nan 0.000 0.474 127 N N 2.955 121.561 118.700 -0.157 0.000 2.399 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.250 127 N C 0.679 176.116 175.510 -0.122 0.000 1.272 127 N CA -0.138 52.858 53.050 -0.090 0.000 0.928 127 N CB 0.506 38.941 38.487 -0.085 0.000 1.158 127 N HN 0.697 nan 8.380 nan 0.000 0.463 128 E N 0.054 120.196 120.200 -0.097 0.000 2.267 128 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 128 E C 0.389 176.919 176.600 -0.117 0.000 0.998 128 E CA 1.057 57.384 56.400 -0.123 0.000 0.830 128 E CB 0.109 29.750 29.700 -0.100 0.000 0.751 128 E HN 0.558 nan 8.360 nan 0.000 0.491 129 D N 0.147 120.483 120.400 -0.107 0.000 2.348 129 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 129 D C 1.029 177.257 176.300 -0.120 0.000 0.970 129 D CA 0.421 54.361 54.000 -0.099 0.000 0.889 129 D CB -0.347 40.404 40.800 -0.082 0.000 0.912 129 D HN 0.363 nan 8.370 nan 0.000 0.524 130 L N -0.771 120.355 121.223 -0.161 0.000 4.001 130 L HA -0.241 4.099 4.340 -0.000 0.000 0.413 130 L C 0.583 177.331 176.870 -0.203 0.000 1.185 130 L CA 0.591 55.321 54.840 -0.183 0.000 0.963 130 L CB -2.434 39.554 42.059 -0.118 0.000 1.976 130 L HN 0.065 nan 8.230 nan 0.000 0.939 131 S N -2.317 113.246 115.700 -0.229 0.000 2.651 131 S HA 0.205 4.675 4.470 -0.000 0.000 0.259 131 S C 0.481 174.941 174.600 -0.233 0.000 1.073 131 S CA 0.360 58.451 58.200 -0.181 0.000 1.090 131 S CB 1.062 64.202 63.200 -0.099 0.000 1.042 131 S HN 0.660 nan 8.310 nan 0.000 0.581 132 S N -0.417 115.084 115.700 -0.332 0.000 2.794 132 S HA 0.812 5.282 4.470 -0.000 0.000 0.299 132 S C -1.983 172.346 174.600 -0.453 0.000 1.179 132 S CA -0.946 57.082 58.200 -0.287 0.000 0.838 132 S CB 1.080 64.242 63.200 -0.064 0.000 1.206 132 S HN 0.355 nan 8.310 nan 0.000 0.523 133 W N -0.093 121.246 121.300 0.065 0.000 2.864 133 W HA 0.644 5.302 4.660 -0.002 0.000 0.343 133 W C -0.808 175.736 176.519 0.042 0.000 1.109 133 W CA -0.547 56.844 57.345 0.078 0.000 1.192 133 W CB 2.289 31.801 29.460 0.087 0.000 1.426 133 W HN 0.609 nan 8.180 nan 0.000 0.529 134 T N 2.230 116.969 114.554 0.308 0.000 2.815 134 T HA 0.630 4.979 4.350 -0.000 0.000 0.289 134 T C -0.542 174.233 174.700 0.124 0.000 1.000 134 T CA -0.504 61.699 62.100 0.171 0.000 0.958 134 T CB 0.970 69.917 68.868 0.132 0.000 0.944 134 T HN 0.482 nan 8.240 nan 0.000 0.442 135 A N 2.123 124.960 122.820 0.027 0.000 2.260 135 A HA 0.742 5.061 4.320 -0.000 0.000 0.314 135 A C 1.347 178.885 177.584 -0.075 0.000 1.257 135 A CA -0.609 51.369 52.037 -0.099 0.000 0.871 135 A CB 0.458 19.348 19.000 -0.184 0.000 1.166 135 A HN 0.972 nan 8.150 nan 0.000 0.522 136 A N 2.355 125.135 122.820 -0.066 0.000 2.015 136 A HA 0.214 4.533 4.320 -0.000 0.000 0.219 136 A C 0.803 178.384 177.584 -0.004 0.000 1.163 136 A CA 1.826 53.867 52.037 0.008 0.000 0.646 136 A CB -0.362 18.687 19.000 0.082 0.000 0.806 136 A HN 0.920 nan 8.150 nan 0.000 0.448 137 D N -4.547 115.813 120.400 -0.066 0.000 2.825 137 D HA 0.188 4.828 4.640 -0.000 0.000 0.327 137 D C 0.733 176.945 176.300 -0.146 0.000 1.277 137 D CA 0.380 54.347 54.000 -0.055 0.000 0.950 137 D CB -0.118 40.705 40.800 0.037 0.000 1.438 137 D HN 0.011 nan 8.370 nan 0.000 0.526 138 T N -2.859 111.606 114.554 -0.148 0.000 2.951 138 T HA 0.072 4.422 4.350 -0.000 0.000 0.268 138 T C 1.878 176.388 174.700 -0.316 0.000 1.073 138 T CA 1.687 63.665 62.100 -0.204 0.000 1.134 138 T CB -0.616 68.149 68.868 -0.171 0.000 0.884 138 T HN 0.561 nan 8.240 nan 0.000 0.479 139 A N 2.183 124.783 122.820 -0.366 0.000 1.845 139 A HA 0.326 4.646 4.320 -0.000 0.000 0.215 139 A C 2.865 180.188 177.584 -0.435 0.000 1.195 139 A CA 1.961 53.703 52.037 -0.490 0.000 0.616 139 A CB -1.563 17.096 19.000 -0.567 0.000 0.832 139 A HN 0.842 nan 8.150 nan 0.000 0.443 140 A N -1.016 121.499 122.820 -0.509 0.000 2.131 140 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 140 A C 2.023 179.253 177.584 -0.590 0.000 1.158 140 A CA 1.611 53.085 52.037 -0.939 0.000 0.665 140 A CB -0.539 17.737 19.000 -1.206 0.000 0.795 140 A HN 0.703 nan 8.150 nan 0.000 0.460 141 Q N -0.583 118.968 119.800 -0.414 0.000 2.224 141 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 141 Q C 1.824 177.630 176.000 -0.324 0.000 0.970 141 Q CA 0.985 56.599 55.803 -0.315 0.000 0.865 141 Q CB -0.191 28.408 28.738 -0.232 0.000 0.922 141 Q HN 0.665 nan 8.270 nan 0.000 0.445 142 I N 0.429 120.764 120.570 -0.392 0.000 2.142 142 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 142 I C 2.122 178.051 176.117 -0.313 0.000 1.078 142 I CA 1.543 62.624 61.300 -0.366 0.000 1.343 142 I CB -1.658 35.993 38.000 -0.583 0.000 1.046 142 I HN 0.183 nan 8.210 nan 0.000 0.405 143 T N 0.618 114.952 114.554 -0.366 0.000 2.737 143 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 143 T C 1.898 176.142 174.700 -0.759 0.000 1.040 143 T CA 1.536 63.268 62.100 -0.613 0.000 1.142 143 T CB -0.310 68.088 68.868 -0.782 0.000 0.861 143 T HN 0.382 nan 8.240 nan 0.000 0.456 144 Q N 0.630 120.083 119.800 -0.578 0.000 2.050 144 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 144 Q C 2.565 178.424 176.000 -0.235 0.000 0.980 144 Q CA 1.324 56.865 55.803 -0.436 0.000 0.840 144 Q CB -0.024 28.553 28.738 -0.267 0.000 0.898 144 Q HN 0.496 nan 8.270 nan 0.000 0.424 145 R N 0.137 120.528 120.500 -0.182 0.000 2.081 145 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 145 R C 2.384 178.651 176.300 -0.054 0.000 1.131 145 R CA 1.480 57.526 56.100 -0.090 0.000 0.960 145 R CB -0.094 30.150 30.300 -0.093 0.000 0.856 145 R HN 0.163 nan 8.270 nan 0.000 0.436 146 K N -0.268 120.080 120.400 -0.086 0.000 2.009 146 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 146 K C 1.850 178.523 176.600 0.123 0.000 1.049 146 K CA 1.498 57.786 56.287 0.003 0.000 0.929 146 K CB -0.146 32.346 32.500 -0.012 0.000 0.714 146 K HN 0.189 nan 8.250 nan 0.000 0.440 147 W N 1.821 122.989 121.300 -0.221 0.000 2.425 147 W HA -0.061 4.597 4.660 -0.002 0.000 0.277 147 W C 1.774 178.240 176.519 -0.090 0.000 1.231 147 W CA 0.548 57.737 57.345 -0.261 0.000 1.248 147 W CB -0.614 28.462 29.460 -0.640 0.000 1.117 147 W HN 0.253 nan 8.180 nan 0.000 0.568 148 E N -0.081 120.209 120.200 0.149 0.000 2.028 148 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 148 E C 2.394 179.077 176.600 0.139 0.000 0.988 148 E CA 1.488 58.007 56.400 0.199 0.000 0.799 148 E CB -0.463 29.333 29.700 0.160 0.000 0.755 148 E HN 0.082 nan 8.360 nan 0.000 0.447 149 A N 1.366 124.239 122.820 0.088 0.000 1.908 149 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 149 A C 2.349 179.972 177.584 0.065 0.000 1.181 149 A CA 1.877 53.952 52.037 0.063 0.000 0.627 149 A CB -0.688 18.336 19.000 0.039 0.000 0.818 149 A HN 0.308 nan 8.150 nan 0.000 0.445 150 A N -1.640 121.226 122.820 0.078 0.000 2.015 150 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 150 A C 1.310 178.923 177.584 0.048 0.000 1.163 150 A CA 1.125 53.191 52.037 0.049 0.000 0.646 150 A CB -0.275 18.746 19.000 0.034 0.000 0.806 150 A HN 0.590 nan 8.150 nan 0.000 0.448 151 R N -2.552 118.008 120.500 0.100 0.000 3.644 151 R HA -0.145 4.195 4.340 -0.000 0.000 0.308 151 R C 0.629 176.998 176.300 0.114 0.000 1.161 151 R CA 0.425 56.594 56.100 0.115 0.000 0.819 151 R CB -2.758 27.581 30.300 0.065 0.000 1.363 151 R HN 0.321 nan 8.270 nan 0.000 0.479 152 V N -0.341 119.654 119.914 0.134 0.000 2.392 152 V HA -0.327 3.793 4.120 -0.000 0.000 0.249 152 V C 2.734 178.981 176.094 0.256 0.000 1.059 152 V CA 2.378 64.729 62.300 0.085 0.000 1.051 152 V CB -0.591 31.128 31.823 -0.173 0.000 0.658 152 V HN 0.655 nan 8.190 nan 0.000 0.455 153 A N -0.345 122.724 122.820 0.415 0.000 1.908 153 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 153 A C 2.236 179.841 177.584 0.035 0.000 1.181 153 A CA 2.053 54.157 52.037 0.112 0.000 0.627 153 A CB -0.497 18.460 19.000 -0.072 0.000 0.818 153 A HN 0.621 nan 8.150 nan 0.000 0.445 154 E N -0.952 119.283 120.200 0.059 0.000 2.077 154 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 154 E C 2.298 178.916 176.600 0.030 0.000 0.989 154 E CA 1.327 57.745 56.400 0.030 0.000 0.800 154 E CB -0.167 29.552 29.700 0.032 0.000 0.746 154 E HN 0.792 nan 8.360 nan 0.000 0.452 155 Q N 0.696 120.516 119.800 0.032 0.000 2.050 155 Q HA -0.208 4.131 4.340 -0.000 0.000 0.202 155 Q C 1.516 177.548 176.000 0.053 0.000 0.980 155 Q CA 1.765 57.582 55.803 0.024 0.000 0.840 155 Q CB 0.071 28.797 28.738 -0.020 0.000 0.898 155 Q HN 0.170 nan 8.270 nan 0.000 0.424 156 D N -0.135 120.296 120.400 0.052 0.000 2.104 156 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 156 D C 1.865 178.221 176.300 0.094 0.000 0.994 156 D CA 1.173 55.222 54.000 0.081 0.000 0.830 156 D CB -0.260 40.573 40.800 0.055 0.000 0.959 156 D HN 0.201 nan 8.370 nan 0.000 0.452 157 R N 0.359 120.877 120.500 0.030 0.000 2.073 157 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 157 R C 2.095 178.412 176.300 0.029 0.000 1.134 157 R CA 1.476 57.581 56.100 0.008 0.000 0.952 157 R CB -0.203 30.084 30.300 -0.021 0.000 0.850 157 R HN 0.156 nan 8.270 nan 0.000 0.433 158 A N -0.048 122.801 122.820 0.049 0.000 1.933 158 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 158 A C 1.982 179.616 177.584 0.084 0.000 1.175 158 A CA 1.386 53.454 52.037 0.052 0.000 0.628 158 A CB -0.805 18.226 19.000 0.052 0.000 0.814 158 A HN 0.617 nan 8.150 nan 0.000 0.444 159 Y N 0.525 120.830 120.300 0.007 0.000 2.133 159 Y HA -0.114 4.436 4.550 -0.001 0.000 0.287 159 Y C 1.933 177.867 175.900 0.056 0.000 1.134 159 Y CA 1.853 59.971 58.100 0.031 0.000 1.133 159 Y CB -0.464 38.011 38.460 0.025 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.502 160 L N 0.159 121.325 121.223 -0.095 0.000 2.083 160 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 160 L C 2.147 178.927 176.870 -0.150 0.000 1.083 160 L CA 1.823 56.566 54.840 -0.161 0.000 0.752 160 L CB -0.551 41.519 42.059 0.017 0.000 0.899 160 L HN 0.255 nan 8.230 nan 0.000 0.433 161 E N -0.371 119.774 120.200 -0.092 0.000 2.427 161 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 161 E C 1.487 178.037 176.600 -0.084 0.000 1.028 161 E CA 0.493 56.849 56.400 -0.074 0.000 0.864 161 E CB 0.165 29.838 29.700 -0.044 0.000 0.813 161 E HN 0.574 nan 8.360 nan 0.000 0.514 162 G N 0.715 109.446 108.800 -0.115 0.000 2.667 162 G HA2 0.019 3.979 3.960 -0.000 0.000 0.209 162 G HA3 0.019 3.979 3.960 -0.000 0.000 0.209 162 G C 0.879 175.698 174.900 -0.136 0.000 1.963 162 G CA -0.374 44.672 45.100 -0.090 0.000 0.728 162 G HN 0.088 nan 8.290 nan 0.000 0.807 163 L N 0.869 122.028 121.223 -0.106 0.000 2.089 163 L HA -0.137 4.203 4.340 -0.000 0.000 0.213 163 L C 2.728 179.493 176.870 -0.176 0.000 1.079 163 L CA 2.208 57.016 54.840 -0.053 0.000 0.758 163 L CB -0.725 41.443 42.059 0.182 0.000 0.891 163 L HN 0.422 nan 8.230 nan 0.000 0.433 164 c N -1.439 116.817 118.600 -0.573 0.000 2.413 164 c HA -0.161 4.409 4.570 -0.000 0.000 0.277 164 c C 2.932 176.915 174.090 -0.177 0.000 1.228 164 c CA 1.542 57.589 56.329 -0.469 0.000 1.731 164 c CB -0.977 41.110 42.510 -0.705 0.000 2.042 164 c HN 0.616 nan 8.230 nan 0.000 0.468 165 V N -0.570 119.239 119.914 -0.175 0.000 2.453 165 V HA -0.116 4.004 4.120 -0.000 0.000 0.247 165 V C 2.164 178.185 176.094 -0.121 0.000 1.048 165 V CA 2.489 64.722 62.300 -0.112 0.000 1.049 165 V CB -1.134 30.637 31.823 -0.087 0.000 0.672 165 V HN 0.597 nan 8.190 nan 0.000 0.457 166 E N 1.756 121.884 120.200 -0.119 0.000 2.077 166 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 166 E C 2.466 178.957 176.600 -0.181 0.000 0.989 166 E CA 2.040 58.371 56.400 -0.116 0.000 0.800 166 E CB -0.262 29.392 29.700 -0.076 0.000 0.746 166 E HN 0.914 nan 8.360 nan 0.000 0.452 167 S N 0.537 116.113 115.700 -0.207 0.000 2.371 167 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 167 S C 2.040 176.189 174.600 -0.751 0.000 1.029 167 S CA 0.689 58.623 58.200 -0.443 0.000 0.978 167 S CB -0.383 62.681 63.200 -0.226 0.000 0.833 167 S HN 0.209 nan 8.310 nan 0.000 0.466 168 L N 2.070 123.074 121.223 -0.366 0.000 2.042 168 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 168 L C 2.572 179.286 176.870 -0.260 0.000 1.076 168 L CA 1.661 56.364 54.840 -0.229 0.000 0.749 168 L CB -0.813 41.210 42.059 -0.059 0.000 0.893 168 L HN 0.214 nan 8.230 nan 0.000 0.432 169 R N -0.833 119.529 120.500 -0.229 0.000 2.120 169 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 169 R C 2.441 178.610 176.300 -0.218 0.000 1.123 169 R CA 1.457 57.444 56.100 -0.189 0.000 0.975 169 R CB -0.289 29.930 30.300 -0.135 0.000 0.866 169 R HN 0.428 nan 8.270 nan 0.000 0.446 170 R N -0.169 120.155 120.500 -0.293 0.000 2.075 170 R HA -0.113 4.227 4.340 -0.000 0.000 0.226 170 R C 1.668 177.857 176.300 -0.185 0.000 1.114 170 R CA 1.198 57.149 56.100 -0.248 0.000 0.972 170 R CB -0.069 30.063 30.300 -0.280 0.000 0.869 170 R HN 0.145 nan 8.270 nan 0.000 0.437 171 Y N 0.796 120.981 120.300 -0.192 0.000 2.242 171 Y HA -0.114 4.436 4.550 -0.000 0.000 0.291 171 Y C 2.052 177.603 175.900 -0.582 0.000 1.137 171 Y CA 0.688 58.575 58.100 -0.355 0.000 1.181 171 Y CB -0.621 37.574 38.460 -0.441 0.000 0.989 171 Y HN 0.029 nan 8.280 nan 0.000 0.527 172 L N -0.293 120.731 121.223 -0.333 0.000 2.191 172 L HA -0.187 4.153 4.340 -0.000 0.000 0.212 172 L C 2.435 179.121 176.870 -0.307 0.000 1.103 172 L CA 1.540 56.136 54.840 -0.406 0.000 0.769 172 L CB -0.292 41.523 42.059 -0.406 0.000 0.908 172 L HN 0.144 nan 8.230 nan 0.000 0.438 173 E N 0.435 120.506 120.200 -0.216 0.000 2.051 173 E HA -0.148 4.202 4.350 -0.000 0.000 0.189 173 E C 1.896 178.426 176.600 -0.116 0.000 0.979 173 E CA 1.214 57.528 56.400 -0.142 0.000 0.803 173 E CB 0.017 29.656 29.700 -0.102 0.000 0.761 173 E HN 0.307 nan 8.360 nan 0.000 0.451 174 N N -0.169 118.475 118.700 -0.093 0.000 2.270 174 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 174 N C 1.245 176.728 175.510 -0.046 0.000 1.016 174 N CA 1.339 54.382 53.050 -0.011 0.000 0.870 174 N CB -0.300 38.248 38.487 0.102 0.000 0.979 174 N HN 0.250 nan 8.380 nan 0.000 0.431 175 G N 1.082 109.696 108.800 -0.310 0.000 3.609 175 G HA2 0.003 3.963 3.960 -0.000 0.000 0.280 175 G HA3 0.003 3.963 3.960 -0.000 0.000 0.280 175 G C 1.222 175.899 174.900 -0.372 0.000 1.155 175 G CA -0.261 44.523 45.100 -0.526 0.000 0.876 175 G HN 0.373 nan 8.290 nan 0.000 0.535 176 K N 0.227 120.493 120.400 -0.224 0.000 2.097 176 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 176 K C 1.540 178.078 176.600 -0.103 0.000 1.049 176 K CA 1.164 57.351 56.287 -0.167 0.000 0.933 176 K CB -0.074 32.357 32.500 -0.115 0.000 0.717 176 K HN 0.264 nan 8.250 nan 0.000 0.442 177 E N 0.511 120.670 120.200 -0.069 0.000 2.338 177 E HA -0.104 4.246 4.350 -0.000 0.000 0.197 177 E C 1.489 178.074 176.600 -0.026 0.000 1.007 177 E CA 1.662 58.045 56.400 -0.028 0.000 0.849 177 E CB 0.188 29.885 29.700 -0.004 0.000 0.774 177 E HN 0.732 nan 8.360 nan 0.000 0.506 178 T N -2.713 111.805 114.554 -0.059 0.000 3.019 178 T HA 0.126 4.476 4.350 -0.000 0.000 0.247 178 T C 1.949 176.582 174.700 -0.112 0.000 0.992 178 T CA -0.289 61.772 62.100 -0.064 0.000 1.036 178 T CB -0.307 68.553 68.868 -0.012 0.000 1.063 178 T HN -0.023 nan 8.240 nan 0.000 0.476 179 L N 0.605 121.731 121.223 -0.162 0.000 2.156 179 L HA 0.190 4.530 4.340 -0.000 0.000 0.208 179 L C 2.215 179.111 176.870 0.043 0.000 1.095 179 L CA 1.101 55.874 54.840 -0.111 0.000 0.770 179 L CB -0.391 41.473 42.059 -0.324 0.000 0.914 179 L HN 0.279 nan 8.230 nan 0.000 0.439 180 Q N -0.178 119.619 119.800 -0.006 0.000 2.201 180 Q HA 0.195 4.534 4.340 -0.000 0.000 0.236 180 Q C -0.017 176.038 176.000 0.092 0.000 0.857 180 Q CA -0.075 55.775 55.803 0.077 0.000 1.025 180 Q CB 0.744 29.483 28.738 0.002 0.000 1.124 180 Q HN 0.137 nan 8.270 nan 0.000 0.473 181 R N 1.094 121.655 120.500 0.103 0.000 2.545 181 R HA 0.458 4.798 4.340 -0.000 0.000 0.289 181 R C -1.202 175.200 176.300 0.170 0.000 1.327 181 R CA -0.220 55.941 56.100 0.103 0.000 1.040 181 R CB 0.970 31.304 30.300 0.057 0.000 1.176 181 R HN 0.150 nan 8.270 nan 0.000 0.518 182 A N 2.917 125.862 122.820 0.208 0.000 2.462 182 A HA 0.135 4.455 4.320 -0.000 0.000 0.243 182 A C -0.307 177.462 177.584 0.308 0.000 1.076 182 A CA 0.093 52.312 52.037 0.305 0.000 0.773 182 A CB 0.316 19.439 19.000 0.206 0.000 1.010 182 A HN 0.644 nan 8.150 nan 0.000 0.493 183 D N 3.586 124.240 120.400 0.423 0.000 2.412 183 D HA 0.321 4.961 4.640 -0.000 0.000 0.224 183 D C -2.447 174.044 176.300 0.318 0.000 1.093 183 D CA -0.961 53.235 54.000 0.327 0.000 0.850 183 D CB 1.385 42.361 40.800 0.294 0.000 1.046 183 D HN 0.309 nan 8.370 nan 0.000 0.507 184 P HA 0.073 nan 4.420 nan 0.000 0.264 184 P C -2.529 174.826 177.300 0.092 0.000 1.193 184 P CA -1.057 62.139 63.100 0.161 0.000 0.763 184 P CB -0.060 31.719 31.700 0.131 0.000 0.810 185 P HA 0.147 nan 4.420 nan 0.000 0.271 185 P C -0.444 176.912 177.300 0.093 0.000 1.220 185 P CA 0.102 63.237 63.100 0.058 0.000 0.768 185 P CB 0.535 32.131 31.700 -0.173 0.000 0.848 186 K N 2.032 122.520 120.400 0.147 0.000 2.285 186 K HA 0.384 4.704 4.320 -0.000 0.000 0.286 186 K C 0.492 177.203 176.600 0.186 0.000 1.072 186 K CA -0.225 56.139 56.287 0.128 0.000 0.913 186 K CB 0.451 33.011 32.500 0.100 0.000 1.067 186 K HN 0.474 nan 8.250 nan 0.000 0.479 187 T N 0.443 115.102 114.554 0.176 0.000 2.863 187 T HA 0.526 4.875 4.350 -0.000 0.000 0.285 187 T C -0.607 174.292 174.700 0.331 0.000 1.009 187 T CA -0.991 61.258 62.100 0.249 0.000 0.989 187 T CB 1.382 70.328 68.868 0.130 0.000 1.004 187 T HN 0.754 nan 8.240 nan 0.000 0.455 188 H N -0.523 118.665 119.070 0.196 0.000 2.960 188 H HA 0.725 5.281 4.556 -0.000 0.000 0.323 188 H C -2.073 173.468 175.328 0.354 0.000 1.326 188 H CA -1.260 54.916 56.048 0.213 0.000 1.124 188 H CB 1.069 30.924 29.762 0.155 0.000 1.853 188 H HN 0.571 nan 8.280 nan 0.000 0.536 189 V N 1.801 121.871 119.914 0.259 0.000 2.588 189 V HA 0.455 4.574 4.120 -0.000 0.000 0.304 189 V C 0.315 176.641 176.094 0.387 0.000 1.042 189 V CA -0.218 62.270 62.300 0.314 0.000 0.877 189 V CB 1.549 33.628 31.823 0.427 0.000 0.996 189 V HN 1.114 nan 8.190 nan 0.000 0.425 190 T N 0.214 114.932 114.554 0.274 0.000 2.937 190 T HA 0.582 4.932 4.350 -0.000 0.000 0.283 190 T C -0.668 173.803 174.700 -0.381 0.000 1.012 190 T CA -0.638 61.519 62.100 0.095 0.000 0.997 190 T CB 1.920 70.925 68.868 0.228 0.000 1.136 190 T HN 0.754 nan 8.240 nan 0.000 0.551 191 H N 0.814 119.312 119.070 -0.954 0.000 2.924 191 H HA 0.346 4.902 4.556 -0.000 0.000 0.333 191 H C -1.617 173.079 175.328 -1.053 0.000 0.979 191 H CA -0.501 54.844 56.048 -1.171 0.000 1.326 191 H CB 0.784 29.494 29.762 -1.752 0.000 1.600 191 H HN 0.915 nan 8.280 nan 0.000 0.520 192 H N 5.018 123.683 119.070 -0.675 0.000 2.823 192 H HA 0.312 4.868 4.556 -0.000 0.000 0.332 192 H C -2.663 172.364 175.328 -0.503 0.000 0.980 192 H CA -1.847 53.925 56.048 -0.460 0.000 1.286 192 H CB 1.663 31.263 29.762 -0.270 0.000 1.541 192 H HN 0.462 nan 8.280 nan 0.000 0.521 193 P HA 0.026 nan 4.420 nan 0.000 0.272 193 P C 0.237 177.459 177.300 -0.131 0.000 1.230 193 P CA -0.239 62.726 63.100 -0.225 0.000 0.788 193 P CB 1.221 32.849 31.700 -0.119 0.000 0.949 194 I N -0.980 119.526 120.570 -0.106 0.000 3.812 194 I HA 0.048 4.218 4.170 -0.000 0.000 0.292 194 I C 1.379 177.472 176.117 -0.041 0.000 1.206 194 I CA 0.988 62.244 61.300 -0.072 0.000 1.370 194 I CB -0.969 36.986 38.000 -0.076 0.000 1.328 194 I HN 0.440 nan 8.210 nan 0.000 0.453 195 S N 0.311 115.996 115.700 -0.025 0.000 4.019 195 S HA 0.284 4.754 4.470 -0.000 0.000 0.199 195 S C 0.245 174.856 174.600 0.019 0.000 1.177 195 S CA -0.073 58.130 58.200 0.004 0.000 1.478 195 S CB 0.795 64.007 63.200 0.019 0.000 1.580 195 S HN 0.063 nan 8.310 nan 0.000 0.766 196 D N -0.147 120.294 120.400 0.068 0.000 2.455 196 D HA 0.305 4.945 4.640 -0.000 0.000 0.228 196 D C 1.132 177.440 176.300 0.012 0.000 1.070 196 D CA 0.458 54.493 54.000 0.058 0.000 0.881 196 D CB 0.026 40.889 40.800 0.106 0.000 1.087 196 D HN 0.516 nan 8.370 nan 0.000 0.498 197 H N 0.020 119.077 119.070 -0.023 0.000 2.604 197 H HA 0.334 4.890 4.556 -0.000 0.000 0.273 197 H C -0.099 175.205 175.328 -0.041 0.000 0.971 197 H CA 0.405 56.440 56.048 -0.022 0.000 1.249 197 H CB 0.704 30.455 29.762 -0.017 0.000 1.449 197 H HN -0.010 nan 8.280 nan 0.000 0.512 198 E N 1.163 121.393 120.200 0.050 0.000 2.176 198 E HA 0.425 4.775 4.350 -0.000 0.000 0.267 198 E C -0.938 175.597 176.600 -0.109 0.000 0.893 198 E CA -0.836 55.544 56.400 -0.033 0.000 0.761 198 E CB 2.928 32.608 29.700 -0.033 0.000 1.133 198 E HN 0.054 nan 8.360 nan 0.000 0.409 199 V N -0.059 119.744 119.914 -0.184 0.000 3.040 199 V HA 0.648 4.768 4.120 -0.000 0.000 0.312 199 V C -0.450 175.433 176.094 -0.351 0.000 1.115 199 V CA -0.567 61.546 62.300 -0.311 0.000 0.998 199 V CB 2.112 33.653 31.823 -0.470 0.000 1.042 199 V HN 0.563 nan 8.190 nan 0.000 0.433 200 T N 5.103 119.437 114.554 -0.366 0.000 2.829 200 T HA 0.699 5.049 4.350 -0.000 0.000 0.282 200 T C -0.365 174.083 174.700 -0.419 0.000 0.990 200 T CA -0.262 61.639 62.100 -0.333 0.000 1.028 200 T CB 0.977 69.732 68.868 -0.188 0.000 0.951 200 T HN 0.679 nan 8.240 nan 0.000 0.460 201 L N 3.273 124.216 121.223 -0.468 0.000 2.305 201 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 201 L C 0.200 176.982 176.870 -0.148 0.000 1.013 201 L CA -0.854 53.743 54.840 -0.406 0.000 0.819 201 L CB 1.541 43.240 42.059 -0.600 0.000 1.227 201 L HN 0.427 nan 8.230 nan 0.000 0.417 202 R N 2.390 122.901 120.500 0.019 0.000 2.494 202 R HA 0.541 4.881 4.340 -0.000 0.000 0.305 202 R C -1.392 174.912 176.300 0.007 0.000 0.959 202 R CA -0.414 55.659 56.100 -0.045 0.000 0.864 202 R CB 1.850 31.886 30.300 -0.440 0.000 1.159 202 R HN 0.719 nan 8.270 nan 0.000 0.446 203 c N 6.740 125.328 118.600 -0.019 0.000 2.264 203 c HA 0.542 5.112 4.570 -0.000 0.000 0.322 203 c C -1.149 172.865 174.090 -0.126 0.000 1.210 203 c CA -0.743 55.524 56.329 -0.103 0.000 1.539 203 c CB -0.722 41.554 42.510 -0.390 0.000 2.167 203 c HN 0.874 nan 8.230 nan 0.000 0.463 204 W N 4.775 126.070 121.300 -0.009 0.000 2.390 204 W HA 0.587 5.247 4.660 -0.000 0.000 0.312 204 W C 0.192 176.789 176.519 0.131 0.000 1.123 204 W CA -0.439 56.967 57.345 0.101 0.000 1.202 204 W CB 1.020 30.495 29.460 0.024 0.000 1.251 204 W HN 0.877 nan 8.180 nan 0.000 0.511 205 A N 5.063 128.114 122.820 0.385 0.000 2.287 205 A HA 0.891 5.211 4.320 -0.000 0.000 0.317 205 A C -1.155 176.735 177.584 0.511 0.000 1.220 205 A CA -0.611 51.598 52.037 0.288 0.000 0.835 205 A CB 0.414 19.402 19.000 -0.019 0.000 1.180 205 A HN 0.714 nan 8.150 nan 0.000 0.500 206 L N 1.360 122.858 121.223 0.458 0.000 2.388 206 L HA 0.727 5.067 4.340 -0.000 0.000 0.264 206 L C 1.088 178.149 176.870 0.318 0.000 0.998 206 L CA -0.422 54.657 54.840 0.398 0.000 0.817 206 L CB 2.055 44.283 42.059 0.283 0.000 1.338 206 L HN 1.158 nan 8.230 nan 0.000 0.414 207 G N 1.621 110.526 108.800 0.174 0.000 2.249 207 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.273 207 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.273 207 G C -0.297 174.693 174.900 0.149 0.000 1.036 207 G CA 0.678 45.835 45.100 0.095 0.000 0.824 207 G HN 0.585 nan 8.290 nan 0.000 0.504 208 F N -1.307 118.716 119.950 0.122 0.000 2.432 208 F HA 0.848 5.375 4.527 -0.000 0.000 0.329 208 F C -0.278 175.732 175.800 0.350 0.000 1.076 208 F CA -2.770 55.274 58.000 0.073 0.000 1.018 208 F CB 1.224 40.048 39.000 -0.293 0.000 1.201 208 F HN 0.159 nan 8.300 nan 0.000 0.489 209 Y N 3.179 123.735 120.300 0.426 0.000 2.441 209 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 209 Y C -2.999 173.212 175.900 0.519 0.000 1.061 209 Y CA -2.647 55.726 58.100 0.455 0.000 1.032 209 Y CB 2.390 41.037 38.460 0.311 0.000 1.266 209 Y HN 0.468 nan 8.280 nan 0.000 0.441 210 P HA 0.276 nan 4.420 nan 0.000 0.277 210 P C -0.065 177.169 177.300 -0.110 0.000 1.276 210 P CA 0.415 63.149 63.100 -0.610 0.000 0.788 210 P CB 0.805 32.195 31.700 -0.516 0.000 1.114 211 A N -0.642 121.873 122.820 -0.509 0.000 1.940 211 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 211 A C 1.077 178.644 177.584 -0.029 0.000 1.176 211 A CA 1.315 52.968 52.037 -0.639 0.000 0.631 211 A CB -1.328 17.024 19.000 -1.079 0.000 0.814 211 A HN 0.597 nan 8.150 nan 0.000 0.446 212 E N -0.162 119.992 120.200 -0.076 0.000 2.493 212 E HA 0.337 4.687 4.350 -0.000 0.000 0.255 212 E C -0.552 176.067 176.600 0.032 0.000 0.999 212 E CA 0.514 56.888 56.400 -0.043 0.000 0.934 212 E CB -0.189 29.449 29.700 -0.103 0.000 0.940 212 E HN 0.415 nan 8.360 nan 0.000 0.473 213 I N 3.130 123.690 120.570 -0.017 0.000 2.908 213 I HA 0.367 4.537 4.170 -0.000 0.000 0.300 213 I C -1.339 174.724 176.117 -0.091 0.000 1.385 213 I CA -0.367 60.884 61.300 -0.081 0.000 1.004 213 I CB 2.249 40.046 38.000 -0.337 0.000 1.309 213 I HN 0.489 nan 8.210 nan 0.000 0.449 214 T N 6.306 120.803 114.554 -0.096 0.000 2.861 214 T HA 0.621 4.971 4.350 -0.000 0.000 0.287 214 T C -0.938 173.708 174.700 -0.090 0.000 1.003 214 T CA -0.543 61.510 62.100 -0.078 0.000 0.977 214 T CB 1.533 70.368 68.868 -0.055 0.000 0.996 214 T HN 0.289 nan 8.240 nan 0.000 0.448 215 L N 3.412 124.584 121.223 -0.085 0.000 2.381 215 L HA 0.725 5.065 4.340 -0.000 0.000 0.274 215 L C -0.135 176.691 176.870 -0.074 0.000 0.988 215 L CA -0.914 53.865 54.840 -0.103 0.000 0.824 215 L CB 2.127 44.112 42.059 -0.123 0.000 1.263 215 L HN 0.824 nan 8.230 nan 0.000 0.410 216 T N -2.333 112.179 114.554 -0.070 0.000 2.921 216 T HA 0.450 4.800 4.350 -0.000 0.000 0.297 216 T C -1.068 173.651 174.700 0.032 0.000 1.013 216 T CA -0.656 61.443 62.100 -0.002 0.000 0.990 216 T CB 1.173 70.038 68.868 -0.005 0.000 1.023 216 T HN 0.386 nan 8.240 nan 0.000 0.447 217 W N 1.546 122.920 121.300 0.122 0.000 2.316 217 W HA 0.492 5.152 4.660 -0.000 0.000 0.321 217 W C 0.471 177.099 176.519 0.181 0.000 1.203 217 W CA -0.528 56.921 57.345 0.174 0.000 1.214 217 W CB 1.158 30.705 29.460 0.145 0.000 1.169 217 W HN 0.533 nan 8.180 nan 0.000 0.561 218 Q N 3.296 123.465 119.800 0.615 0.000 2.290 218 Q HA 0.219 4.559 4.340 -0.000 0.000 0.269 218 Q C -0.536 175.621 176.000 0.262 0.000 1.016 218 Q CA -0.998 55.019 55.803 0.356 0.000 0.754 218 Q CB 2.256 31.167 28.738 0.288 0.000 1.247 218 Q HN 0.390 nan 8.270 nan 0.000 0.451 219 R N 3.387 123.923 120.500 0.059 0.000 2.210 219 R HA 0.043 4.383 4.340 -0.000 0.000 0.338 219 R C -0.768 175.405 176.300 -0.211 0.000 1.062 219 R CA 0.173 56.039 56.100 -0.389 0.000 0.902 219 R CB 0.296 30.340 30.300 -0.425 0.000 1.050 219 R HN 0.623 nan 8.270 nan 0.000 0.461 220 D N 3.887 124.167 120.400 -0.200 0.000 2.751 220 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 220 D C 0.731 177.019 176.300 -0.019 0.000 1.149 220 D CA 1.702 55.650 54.000 -0.087 0.000 0.682 220 D CB -1.046 39.695 40.800 -0.098 0.000 1.068 220 D HN 1.066 nan 8.370 nan 0.000 0.429 221 G N -0.729 108.090 108.800 0.031 0.000 2.162 221 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 221 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 221 G C -0.025 174.886 174.900 0.018 0.000 0.976 221 G CA 0.475 45.606 45.100 0.051 0.000 0.655 221 G HN 0.418 nan 8.290 nan 0.000 0.533 222 E N 1.035 121.243 120.200 0.013 0.000 2.191 222 E HA 0.414 4.764 4.350 -0.000 0.000 0.278 222 E C -0.677 175.944 176.600 0.035 0.000 0.972 222 E CA -0.658 55.748 56.400 0.010 0.000 0.804 222 E CB 1.124 30.825 29.700 0.001 0.000 1.110 222 E HN 0.324 nan 8.360 nan 0.000 0.394 223 D N 2.215 122.627 120.400 0.021 0.000 2.383 223 D HA 0.023 4.663 4.640 -0.000 0.000 0.252 223 D C 0.161 176.502 176.300 0.067 0.000 1.166 223 D CA 0.124 54.147 54.000 0.037 0.000 0.879 223 D CB 0.674 41.475 40.800 0.001 0.000 1.164 223 D HN 0.023 nan 8.370 nan 0.000 0.462 224 Q N 2.076 121.945 119.800 0.115 0.000 2.579 224 Q HA 0.058 4.398 4.340 -0.000 0.000 0.344 224 Q C 0.652 176.711 176.000 0.097 0.000 0.997 224 Q CA -0.034 55.841 55.803 0.121 0.000 0.991 224 Q CB -0.184 28.663 28.738 0.182 0.000 1.279 224 Q HN 0.468 nan 8.270 nan 0.000 0.420 225 T N -0.696 113.896 114.554 0.063 0.000 2.969 225 T HA -0.213 4.136 4.350 -0.000 0.000 0.271 225 T C 1.521 176.246 174.700 0.041 0.000 1.127 225 T CA 1.420 63.546 62.100 0.044 0.000 1.102 225 T CB 0.239 69.121 68.868 0.024 0.000 0.855 225 T HN 0.236 nan 8.240 nan 0.000 0.536 226 Q N 0.872 120.700 119.800 0.046 0.000 2.240 226 Q HA 0.105 4.445 4.340 -0.000 0.000 0.194 226 Q C 1.501 177.527 176.000 0.044 0.000 0.982 226 Q CA 0.915 56.741 55.803 0.037 0.000 0.842 226 Q CB -0.016 28.741 28.738 0.031 0.000 0.941 226 Q HN 0.279 nan 8.270 nan 0.000 0.516 227 D N 0.022 120.454 120.400 0.052 0.000 2.352 227 D HA 0.024 4.664 4.640 -0.000 0.000 0.232 227 D C -0.647 175.683 176.300 0.051 0.000 1.055 227 D CA 0.354 54.379 54.000 0.041 0.000 0.891 227 D CB 0.141 40.961 40.800 0.033 0.000 0.897 227 D HN 0.141 nan 8.370 nan 0.000 0.529 228 T N 0.471 115.079 114.554 0.091 0.000 2.749 228 T HA 0.143 4.493 4.350 -0.000 0.000 0.295 228 T C 0.160 174.929 174.700 0.115 0.000 0.936 228 T CA -0.571 61.615 62.100 0.144 0.000 1.060 228 T CB 1.550 70.549 68.868 0.219 0.000 0.904 228 T HN 0.011 nan 8.240 nan 0.000 0.500 229 E N 2.904 123.186 120.200 0.137 0.000 2.105 229 E HA 0.311 4.660 4.350 -0.000 0.000 0.285 229 E C -1.131 175.538 176.600 0.115 0.000 1.055 229 E CA -0.681 55.793 56.400 0.123 0.000 0.843 229 E CB 0.376 30.172 29.700 0.161 0.000 1.067 229 E HN 0.333 nan 8.360 nan 0.000 0.398 230 L N 6.670 127.883 121.223 -0.017 0.000 2.298 230 L HA 0.271 4.611 4.340 -0.000 0.000 0.284 230 L C -0.691 176.009 176.870 -0.282 0.000 1.013 230 L CA -0.834 53.935 54.840 -0.119 0.000 0.824 230 L CB 1.464 43.490 42.059 -0.054 0.000 1.221 230 L HN 0.382 nan 8.230 nan 0.000 0.418 231 V N 2.158 121.735 119.914 -0.561 0.000 2.649 231 V HA 0.428 4.548 4.120 -0.000 0.000 0.292 231 V C 0.291 176.197 176.094 -0.314 0.000 1.055 231 V CA -0.786 61.179 62.300 -0.559 0.000 1.023 231 V CB 1.148 32.395 31.823 -0.960 0.000 0.992 231 V HN 0.931 nan 8.190 nan 0.000 0.480 232 E N 3.045 123.121 120.200 -0.206 0.000 2.414 232 E HA 0.068 4.418 4.350 -0.000 0.000 0.263 232 E C -0.020 176.532 176.600 -0.079 0.000 1.000 232 E CA -0.335 55.995 56.400 -0.116 0.000 0.914 232 E CB 0.502 30.151 29.700 -0.085 0.000 0.948 232 E HN 0.863 nan 8.360 nan 0.000 0.444 233 T N 5.647 120.188 114.554 -0.023 0.000 2.866 233 T HA -0.010 4.340 4.350 -0.000 0.000 0.293 233 T C 0.145 174.902 174.700 0.096 0.000 1.005 233 T CA 0.289 62.430 62.100 0.069 0.000 1.162 233 T CB -0.067 68.849 68.868 0.079 0.000 0.968 233 T HN 0.500 nan 8.240 nan 0.000 0.530 234 R N 3.463 124.056 120.500 0.155 0.000 2.740 234 R HA 0.584 4.924 4.340 -0.000 0.000 0.282 234 R C -3.244 173.184 176.300 0.214 0.000 0.969 234 R CA -2.550 53.642 56.100 0.153 0.000 0.918 234 R CB 1.443 31.794 30.300 0.086 0.000 1.175 234 R HN 0.256 nan 8.270 nan 0.000 0.464 235 P HA 0.106 nan 4.420 nan 0.000 0.280 235 P C 0.016 177.248 177.300 -0.113 0.000 1.244 235 P CA -0.183 62.865 63.100 -0.086 0.000 0.784 235 P CB 1.667 33.312 31.700 -0.091 0.000 0.913 236 A N 3.265 125.960 122.820 -0.209 0.000 1.968 236 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 236 A C 1.725 179.248 177.584 -0.103 0.000 1.169 236 A CA 1.929 53.898 52.037 -0.113 0.000 0.638 236 A CB -1.338 17.590 19.000 -0.119 0.000 0.812 236 A HN 0.693 nan 8.150 nan 0.000 0.446 237 G N -0.249 108.459 108.800 -0.154 0.000 2.307 237 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.210 237 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.210 237 G C 0.308 175.140 174.900 -0.113 0.000 1.005 237 G CA 0.663 45.697 45.100 -0.110 0.000 0.634 237 G HN 0.824 nan 8.290 nan 0.000 0.496 238 D N 0.277 120.603 120.400 -0.124 0.000 2.561 238 D HA 0.415 5.055 4.640 -0.000 0.000 0.232 238 D C 1.296 177.519 176.300 -0.128 0.000 1.198 238 D CA -0.105 53.833 54.000 -0.104 0.000 0.826 238 D CB -0.211 40.544 40.800 -0.076 0.000 0.992 238 D HN 0.624 nan 8.370 nan 0.000 0.490 239 R N -1.790 118.602 120.500 -0.180 0.000 3.785 239 R HA -0.179 4.161 4.340 -0.000 0.000 0.476 239 R C 0.496 176.638 176.300 -0.264 0.000 0.905 239 R CA 1.588 57.578 56.100 -0.183 0.000 1.412 239 R CB -2.643 27.608 30.300 -0.081 0.000 2.077 239 R HN 0.569 nan 8.270 nan 0.000 0.504 240 T N -2.193 112.171 114.554 -0.316 0.000 2.893 240 T HA 0.767 5.117 4.350 -0.000 0.000 0.281 240 T C 0.111 174.343 174.700 -0.781 0.000 1.027 240 T CA -0.616 61.295 62.100 -0.315 0.000 0.953 240 T CB 1.119 69.929 68.868 -0.097 0.000 1.434 240 T HN 0.072 nan 8.240 nan 0.000 0.597 241 F N -0.845 118.846 119.950 -0.432 0.000 2.664 241 F HA 0.617 5.144 4.527 -0.000 0.000 0.317 241 F C 0.000 175.407 175.800 -0.657 0.000 1.108 241 F CA -1.079 56.547 58.000 -0.622 0.000 0.957 241 F CB 2.399 40.884 39.000 -0.858 0.000 1.365 241 F HN 0.525 nan 8.300 nan 0.000 0.475 242 Q N 1.060 120.872 119.800 0.018 0.000 2.389 242 Q HA 0.615 4.955 4.340 -0.000 0.000 0.277 242 Q C -1.546 174.724 176.000 0.450 0.000 1.082 242 Q CA -1.212 54.789 55.803 0.330 0.000 0.810 242 Q CB 3.826 32.720 28.738 0.261 0.000 1.374 242 Q HN 0.567 nan 8.270 nan 0.000 0.422 243 K N 1.705 122.391 120.400 0.477 0.000 2.578 243 K HA 0.478 4.798 4.320 -0.000 0.000 0.269 243 K C -2.082 174.646 176.600 0.214 0.000 0.941 243 K CA -0.609 55.814 56.287 0.225 0.000 0.847 243 K CB 1.789 34.398 32.500 0.181 0.000 1.397 243 K HN 0.709 nan 8.250 nan 0.000 0.422 244 W N 1.594 122.871 121.300 -0.038 0.000 3.138 244 W HA 0.795 5.455 4.660 0.000 0.000 0.331 244 W C -1.839 174.573 176.519 -0.179 0.000 1.166 244 W CA -1.011 56.196 57.345 -0.230 0.000 1.212 244 W CB 1.231 30.287 29.460 -0.675 0.000 1.399 244 W HN 0.671 nan 8.180 nan 0.000 0.514 245 A N 2.250 125.221 122.820 0.251 0.000 2.342 245 A HA 0.948 5.268 4.320 -0.000 0.000 0.323 245 A C -1.044 176.859 177.584 0.532 0.000 1.125 245 A CA -0.488 51.726 52.037 0.295 0.000 0.785 245 A CB 1.342 20.396 19.000 0.089 0.000 1.221 245 A HN 1.315 nan 8.150 nan 0.000 0.463 246 A N 0.836 123.981 122.820 0.542 0.000 2.556 246 A HA 0.853 5.173 4.320 -0.000 0.000 0.294 246 A C -1.274 176.351 177.584 0.069 0.000 1.091 246 A CA -0.506 51.730 52.037 0.332 0.000 0.704 246 A CB 1.625 20.671 19.000 0.077 0.000 1.300 246 A HN 2.150 nan 8.150 nan 0.000 0.406 247 V N 1.190 120.926 119.914 -0.297 0.000 2.932 247 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 247 V C -0.976 174.885 176.094 -0.388 0.000 1.147 247 V CA -0.551 61.546 62.300 -0.337 0.000 0.951 247 V CB 2.157 33.715 31.823 -0.443 0.000 1.031 247 V HN 1.008 nan 8.190 nan 0.000 0.426 248 V N 6.766 126.531 119.914 -0.249 0.000 2.479 248 V HA 0.474 4.594 4.120 -0.000 0.000 0.281 248 V C 0.221 176.148 176.094 -0.279 0.000 1.031 248 V CA 0.398 62.560 62.300 -0.230 0.000 1.038 248 V CB 0.832 32.578 31.823 -0.129 0.000 0.981 248 V HN 1.037 nan 8.190 nan 0.000 0.478 249 V N 3.636 123.353 119.914 -0.327 0.000 2.925 249 V HA 0.771 4.891 4.120 -0.000 0.000 0.311 249 V C -2.943 173.059 176.094 -0.153 0.000 1.104 249 V CA -2.747 59.368 62.300 -0.308 0.000 0.954 249 V CB 2.409 33.819 31.823 -0.688 0.000 1.022 249 V HN 0.639 nan 8.190 nan 0.000 0.427 250 P HA 0.330 nan 4.420 nan 0.000 0.275 250 P C -0.037 177.265 177.300 0.003 0.000 1.227 250 P CA 0.164 63.270 63.100 0.011 0.000 0.781 250 P CB 0.764 32.504 31.700 0.067 0.000 0.906 251 S N 1.602 117.292 115.700 -0.017 0.000 2.558 251 S HA 0.286 4.756 4.470 -0.000 0.000 0.291 251 S C 1.631 176.240 174.600 0.015 0.000 1.306 251 S CA 1.395 59.587 58.200 -0.013 0.000 1.056 251 S CB -0.657 62.511 63.200 -0.054 0.000 0.836 251 S HN 0.913 nan 8.310 nan 0.000 0.504 252 G N 2.600 111.430 108.800 0.050 0.000 2.253 252 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.251 252 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.251 252 G C 0.498 175.455 174.900 0.095 0.000 0.998 252 G CA 0.418 45.556 45.100 0.063 0.000 0.621 252 G HN 0.685 nan 8.290 nan 0.000 0.524 253 E N 0.403 120.676 120.200 0.122 0.000 2.479 253 E HA 0.192 4.542 4.350 -0.000 0.000 0.193 253 E C 1.874 178.646 176.600 0.288 0.000 1.049 253 E CA 0.352 56.863 56.400 0.185 0.000 0.870 253 E CB 0.006 29.850 29.700 0.240 0.000 0.944 253 E HN 0.581 nan 8.360 nan 0.000 0.492 254 E N 1.028 121.369 120.200 0.236 0.000 2.164 254 E HA -0.258 4.092 4.350 -0.000 0.000 0.206 254 E C 1.837 178.651 176.600 0.357 0.000 1.032 254 E CA 1.304 57.874 56.400 0.282 0.000 0.832 254 E CB -0.011 29.911 29.700 0.369 0.000 0.742 254 E HN 0.174 nan 8.360 nan 0.000 0.460 255 Q N -0.257 119.701 119.800 0.263 0.000 2.311 255 Q HA -0.006 4.334 4.340 -0.000 0.000 0.203 255 Q C 1.948 178.045 176.000 0.163 0.000 0.954 255 Q CA 0.771 56.691 55.803 0.196 0.000 0.885 255 Q CB -0.019 28.790 28.738 0.118 0.000 0.963 255 Q HN 0.352 nan 8.270 nan 0.000 0.471 256 R N -0.550 120.028 120.500 0.131 0.000 2.189 256 R HA -0.060 4.280 4.340 -0.000 0.000 0.223 256 R C 0.173 176.421 176.300 -0.086 0.000 1.092 256 R CA 0.598 56.678 56.100 -0.033 0.000 0.989 256 R CB -0.016 30.178 30.300 -0.177 0.000 0.876 256 R HN 0.165 nan 8.270 nan 0.000 0.457 257 Y N 0.443 120.820 120.300 0.128 0.000 2.352 257 Y HA 0.244 4.794 4.550 -0.000 0.000 0.326 257 Y C 0.501 176.635 175.900 0.390 0.000 1.166 257 Y CA -0.552 57.673 58.100 0.208 0.000 1.182 257 Y CB 1.744 40.211 38.460 0.012 0.000 1.216 257 Y HN -0.113 nan 8.280 nan 0.000 0.474 258 T N -1.028 113.921 114.554 0.657 0.000 2.971 258 T HA 0.388 4.737 4.350 -0.000 0.000 0.304 258 T C -1.175 173.662 174.700 0.229 0.000 1.038 258 T CA -0.815 61.527 62.100 0.403 0.000 1.007 258 T CB 0.803 69.772 68.868 0.168 0.000 1.055 258 T HN 0.772 nan 8.240 nan 0.000 0.451 259 c N 4.120 122.570 118.600 -0.250 0.000 2.330 259 c HA 0.565 5.135 4.570 -0.000 0.000 0.344 259 c C -0.223 173.617 174.090 -0.416 0.000 1.273 259 c CA -0.278 55.687 56.329 -0.606 0.000 1.879 259 c CB -0.819 41.109 42.510 -0.971 0.000 2.376 259 c HN 0.977 nan 8.230 nan 0.000 0.534 260 H N 4.294 123.227 119.070 -0.230 0.000 2.539 260 H HA 0.462 5.018 4.556 -0.000 0.000 0.332 260 H C -0.866 174.382 175.328 -0.134 0.000 1.031 260 H CA -0.394 55.579 56.048 -0.125 0.000 1.206 260 H CB 1.743 31.463 29.762 -0.070 0.000 1.446 260 H HN 0.448 nan 8.280 nan 0.000 0.496 261 V N 4.349 124.251 119.914 -0.020 0.000 2.378 261 V HA 0.174 4.294 4.120 -0.000 0.000 0.288 261 V C -0.110 175.975 176.094 -0.016 0.000 1.016 261 V CA -0.673 61.597 62.300 -0.050 0.000 0.840 261 V CB 1.718 33.496 31.823 -0.075 0.000 0.994 261 V HN 0.724 nan 8.190 nan 0.000 0.431 262 Q N 3.236 123.021 119.800 -0.025 0.000 2.307 262 Q HA 0.660 5.000 4.340 -0.000 0.000 0.262 262 Q C -1.141 174.871 176.000 0.020 0.000 0.961 262 Q CA -0.565 55.235 55.803 -0.005 0.000 0.882 262 Q CB 2.225 30.951 28.738 -0.018 0.000 1.264 262 Q HN 0.853 nan 8.270 nan 0.000 0.446 263 H N 0.053 119.075 119.070 -0.081 0.000 3.085 263 H HA 0.044 4.600 4.556 -0.000 0.000 0.356 263 H C 0.074 175.385 175.328 -0.028 0.000 1.178 263 H CA -0.355 55.645 56.048 -0.080 0.000 1.214 263 H CB 1.469 31.165 29.762 -0.110 0.000 1.881 263 H HN 0.730 nan 8.280 nan 0.000 0.538 264 E N 2.518 122.367 120.200 -0.586 0.000 2.097 264 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 264 E C 1.354 177.872 176.600 -0.137 0.000 1.000 264 E CA 1.613 57.806 56.400 -0.344 0.000 0.804 264 E CB -0.333 29.147 29.700 -0.367 0.000 0.740 264 E HN 0.811 nan 8.360 nan 0.000 0.454 265 G N 0.459 109.256 108.800 -0.006 0.000 3.026 265 G HA2 0.092 4.052 3.960 -0.000 0.000 0.208 265 G HA3 0.092 4.052 3.960 -0.000 0.000 0.208 265 G C 0.417 175.444 174.900 0.211 0.000 1.169 265 G CA -0.221 45.022 45.100 0.239 0.000 0.788 265 G HN 0.057 nan 8.290 nan 0.000 0.533 266 L N 0.306 121.629 121.223 0.168 0.000 2.307 266 L HA 0.303 4.643 4.340 -0.000 0.000 0.284 266 L C -1.307 175.598 176.870 0.058 0.000 1.023 266 L CA -1.958 52.945 54.840 0.105 0.000 0.810 266 L CB 2.314 44.430 42.059 0.096 0.000 1.231 266 L HN -0.100 nan 8.230 nan 0.000 0.423 267 P HA -0.120 nan 4.420 nan 0.000 0.218 267 P C -0.596 176.718 177.300 0.023 0.000 1.148 267 P CA 1.282 64.400 63.100 0.031 0.000 0.822 267 P CB 0.122 31.840 31.700 0.029 0.000 0.784 268 K N -2.543 117.872 120.400 0.025 0.000 2.536 268 K HA 0.502 4.822 4.320 -0.000 0.000 0.269 268 K C -3.313 173.301 176.600 0.023 0.000 0.965 268 K CA -2.413 53.886 56.287 0.020 0.000 0.860 268 K CB 0.501 33.011 32.500 0.018 0.000 1.423 268 K HN -0.345 nan 8.250 nan 0.000 0.438 269 P HA 0.096 nan 4.420 nan 0.000 0.264 269 P C -0.833 176.482 177.300 0.025 0.000 1.193 269 P CA -0.227 62.892 63.100 0.031 0.000 0.763 269 P CB 0.405 32.132 31.700 0.045 0.000 0.810 270 L N 3.493 124.721 121.223 0.009 0.000 2.289 270 L HA 0.375 4.715 4.340 -0.000 0.000 0.285 270 L C 0.050 176.872 176.870 -0.081 0.000 1.049 270 L CA -0.017 54.810 54.840 -0.022 0.000 0.804 270 L CB 1.041 43.090 42.059 -0.017 0.000 1.195 270 L HN 0.361 nan 8.230 nan 0.000 0.428 271 T N 4.719 119.199 114.554 -0.124 0.000 2.902 271 T HA 0.698 5.048 4.350 -0.000 0.000 0.283 271 T C -0.872 173.722 174.700 -0.175 0.000 1.009 271 T CA -0.511 61.426 62.100 -0.272 0.000 1.051 271 T CB 1.956 70.655 68.868 -0.282 0.000 0.999 271 T HN 0.293 nan 8.240 nan 0.000 0.474 272 L N 1.221 122.324 121.223 -0.200 0.000 2.540 272 L HA 0.732 5.072 4.340 -0.000 0.000 0.256 272 L C -0.915 175.957 176.870 0.005 0.000 1.001 272 L CA -0.626 54.165 54.840 -0.082 0.000 0.843 272 L CB 2.333 44.341 42.059 -0.085 0.000 1.436 272 L HN 0.660 nan 8.230 nan 0.000 0.410 273 R N 1.380 121.942 120.500 0.103 0.000 2.680 273 R HA 0.256 4.595 4.340 -0.000 0.000 0.269 273 R C -1.689 174.782 176.300 0.284 0.000 1.026 273 R CA -0.739 55.499 56.100 0.231 0.000 0.889 273 R CB 1.498 31.889 30.300 0.151 0.000 1.241 273 R HN 0.809 nan 8.270 nan 0.000 0.463 274 W N 4.969 126.394 121.300 0.209 0.000 2.322 274 W HA 0.060 4.720 4.660 -0.000 0.000 0.328 274 W C -0.968 175.599 176.519 0.079 0.000 1.395 274 W CA 0.176 57.609 57.345 0.146 0.000 1.267 274 W CB 0.815 30.354 29.460 0.131 0.000 1.259 274 W HN 0.423 nan 8.180 nan 0.000 0.560 275 E N 8.005 127.737 120.200 -0.780 0.000 2.194 275 E HA 0.240 4.590 4.350 -0.000 0.000 0.284 275 E C -1.477 174.264 176.600 -1.432 0.000 1.035 275 E CA -2.054 53.822 56.400 -0.874 0.000 0.836 275 E CB 0.378 29.801 29.700 -0.462 0.000 1.070 275 E HN 0.305 nan 8.360 nan 0.000 0.401 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.771 63.100 -0.548 0.000 0.800 276 P CB 0.000 31.538 31.700 -0.269 0.000 0.726